N-benzyl-2-methylpropanamide;benzyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;(4-methylphenyl)methyl 2-methylpropanoate;4-(2-methylpropanoyloxymethyl)benzoic acid;2-methylpropyl 2-methylpropanoate

C80H109NO15 — CID 157282984

IUPACN-benzyl-2-methylpropanamide;benzyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;(4-methylphenyl)methyl 2-methylpropanoate;4-(2-methylpropanoyloxymethyl)benzoic acid;2-methylpropyl 2-methylpropanoate
SMILESCC(C)C(=O)NCc1ccccc1.CC(C)C(=O)OC(C)(C)C.CC(C)C(=O)OCC1c2ccccc2-c2ccccc21.CC(C)C(=O)OCc1ccc(C(=O)O)cc1.CC(C)C(=O)OCc1ccccc1.CC(C)COC(=O)C(C)C.Cc1ccc(COC(=O)C(C)C)cc1
InChIInChI=1S/C18H18O2.C12H14O4.C12H16O2.C11H15NO.C11H14O2.2C8H16O2/c1-12(2)18(19)20-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-8(2)12(15)16-7-9-3-5-10(6-4-9)11(13)14;1-9(2)12(13)14-8-11-6-4-10(3)5-7-11;1-9(2)11(13)12-8-10-6-4-3-5-7-10;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-6(2)7(9)10-8(3,4)5;1-6(2)5-10-8(9)7(3)4/h3-10,12,17H,11H2,1-2H3;3-6,8H,7H2,1-2H3,(H,13,14);4-7,9H,8H2,1-3H3;3-7,9H,8H2,1-2H3,(H,12,13);3-7,9H,8H2,1-2H3;6H,1-5H3;6-7H,5H2,1-4H3
InChIKeyAZWSSQRQEOBARF-UHFFFAOYSA-N
MW1324.74 g/mol
LogP16.95
Rot. Bonds20

About N-benzyl-2-methylpropanamide;benzyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;(4-methylphenyl)methyl 2-methylpropanoate;4-(2-methylpropanoyloxymethyl)benzoic acid;2-methylpropyl 2-methylpropanoate

N-benzyl-2-methylpropanamide;benzyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;(4-methylphenyl)methyl 2-methylpropanoate;4-(2-methylpropanoyloxymethyl)benzoic acid;2-methylpropyl 2-methylpropanoate (PubChem CID 157282984) has the molecular formula C80H109NO15 and a molecular weight of 1324.74 g/mol. Its IUPAC name is N-benzyl-2-methylpropanamide;benzyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;(4-methylphenyl)methyl 2-methylpropanoate;4-(2-methylpropanoyloxymethyl)benzoic acid;2-methylpropyl 2-methylpropanoate.

Molecular Properties

Compound NameN-benzyl-2-methylpropanamide;benzyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;(4-methylphenyl)methyl 2-methylpropanoate;4-(2-methylpropanoyloxymethyl)benzoic acid;2-methylpropyl 2-methylpropanoate
PubChem CID157282984
Molecular FormulaC80H109NO15
Molecular Weight1324.74 g/mol
Exact Mass1323.78
IUPAC NameN-benzyl-2-methylpropanamide;benzyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;(4-methylphenyl)methyl 2-methylpropanoate;4-(2-methylpropanoyloxymethyl)benzoic acid;2-methylpropyl 2-methylpropanoate
SMILESCC(C)C(=O)NCc1ccccc1.CC(C)C(=O)OC(C)(C)C.CC(C)C(=O)OCC1c2ccccc2-c2ccccc21.CC(C)C(=O)OCc1ccc(C(=O)O)cc1.CC(C)C(=O)OCc1ccccc1.CC(C)COC(=O)C(C)C.Cc1ccc(COC(=O)C(C)C)cc1
InChIInChI=1S/C18H18O2.C12H14O4.C12H16O2.C11H15NO.C11H14O2.2C8H16O2/c1-12(2)18(19)20-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-8(2)12(15)16-7-9-3-5-10(6-4-9)11(13)14;1-9(2)12(13)14-8-11-6-4-10(3)5-7-11;1-9(2)11(13)12-8-10-6-4-3-5-7-10;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-6(2)7(9)10-8(3,4)5;1-6(2)5-10-8(9)7(3)4/h3-10,12,17H,11H2,1-2H3;3-6,8H,7H2,1-2H3,(H,13,14);4-7,9H,8H2,1-3H3;3-7,9H,8H2,1-2H3,(H,12,13);3-7,9H,8H2,1-2H3;6H,1-5H3;6-7H,5H2,1-4H3
InChIKeyAZWSSQRQEOBARF-UHFFFAOYSA-N
XLogP16.95
TPSA224.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001324.74
LogP ≤ 516.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze N-benzyl-2-methylpropanamide;benzyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;(4-methylphenyl)methyl 2-methylpropanoate;4-(2-methylpropanoyloxymethyl)benzoic acid;2-methylpropyl 2-methylpropanoate with MolForge

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Related Compounds

S-15261
CID 3074609
2-[[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid
CID 15940458
4-[[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-(3-carboxy-3-methylbutanoyl)oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid
CID 44571613
4-[7-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]heptylcarbamoyl]benzoic acid
CID 44267324
methyl 4-[(E,4R)-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-[(4-phenylphenyl)methylamino]pent-2-enyl]benzoate
CID 5459526
4-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid
CID 463501
4-[({[(9H-fluoren-9-yl)methoxy]carbonyl}(methyl)amino)methyl]benzoic acid
CID 11058171
4-[2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)ethyl]benzoic acid
CID 17040212
3-(4-(((((9H-fluoren-9-yl)methoxy)carbonyl)amino)methyl)phenyl)benzoic acid
CID 67187541
[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]methyl 2-(prop-2-ynylcarbamoyl)benzoate
CID 164611964
2-[4',5-Dimethyl-7-(2-methylpropylcarbamoyl)spiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 177378691
2-[7-(Cyclohexylcarbamoyl)-4',5-dimethylspiro[1,2-dihydroindene-3,1'-cyclohexane]-4-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 177378692

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methylpropanamide;benzyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;(4-methylphenyl)methyl 2-methylpropanoate;4-(2-methylpropanoyloxymethyl)benzoic acid;2-methylpropyl 2-methylpropanoate?
The IUPAC name of N-benzyl-2-methylpropanamide;benzyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;(4-methylphenyl)methyl 2-methylpropanoate;4-(2-methylpropanoyloxymethyl)benzoic acid;2-methylpropyl 2-methylpropanoate (CID 157282984) is N-benzyl-2-methylpropanamide;benzyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;(4-methylphenyl)methyl 2-methylpropanoate;4-(2-methylpropanoyloxymethyl)benzoic acid;2-methylpropyl 2-methylpropanoate.
What is the SMILES notation for N-benzyl-2-methylpropanamide;benzyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;(4-methylphenyl)methyl 2-methylpropanoate;4-(2-methylpropanoyloxymethyl)benzoic acid;2-methylpropyl 2-methylpropanoate?
The canonical SMILES for N-benzyl-2-methylpropanamide;benzyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;(4-methylphenyl)methyl 2-methylpropanoate;4-(2-methylpropanoyloxymethyl)benzoic acid;2-methylpropyl 2-methylpropanoate is CC(C)C(=O)NCc1ccccc1.CC(C)C(=O)OC(C)(C)C.CC(C)C(=O)OCC1c2ccccc2-c2ccccc21.CC(C)C(=O)OCc1ccc(C(=O)O)cc1.CC(C)C(=O)OCc1ccccc1.CC(C)COC(=O)C(C)C.Cc1ccc(COC(=O)C(C)C)cc1.
What is the InChIKey of N-benzyl-2-methylpropanamide;benzyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;(4-methylphenyl)methyl 2-methylpropanoate;4-(2-methylpropanoyloxymethyl)benzoic acid;2-methylpropyl 2-methylpropanoate?
The InChIKey is AZWSSQRQEOBARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2.C12H14O4.C12H16O2.C11H15NO.C11H14O2.2C8H16O2/c1-12(2)18(19)20-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-8(2)12(15)16-7-9-3-5-10(6-4-9)11(13)14;1-9(2)12(13)14-8-11-6-4-10(3)5-7-11;1-9(2)11(13)12-8-10-6-4-3-5-7-10;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-6(2)7(9)10-8(3,4)5;1-6(2)5-10-8(9)7(3)4/h3-10,12,17H,11H2,1-2H3;3-6,8H,7H2,1-2H3,(H,13,14);4-7,9H,8H2,1-3H3;3-7,9H,8H2,1-2H3,(H,12,13);3-7,9H,8H2,1-2H3;6H,1-5H3;6-7H,5H2,1-4H3.
What are the key properties of N-benzyl-2-methylpropanamide;benzyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;(4-methylphenyl)methyl 2-methylpropanoate;4-(2-methylpropanoyloxymethyl)benzoic acid;2-methylpropyl 2-methylpropanoate?
N-benzyl-2-methylpropanamide;benzyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;(4-methylphenyl)methyl 2-methylpropanoate;4-(2-methylpropanoyloxymethyl)benzoic acid;2-methylpropyl 2-methylpropanoate has a molecular weight of 1324.74 g/mol, XLogP of 16.95, 20 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methylpropanamide;benzyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;(4-methylphenyl)methyl 2-methylpropanoate;4-(2-methylpropanoyloxymethyl)benzoic acid;2-methylpropyl 2-methylpropanoate is sourced from PubChem (CID 157282984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).