methyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate

C22H30N2O8 — CID 44520125

IUPACmethyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate
SMILESCOC(=O)C[C@@]1(NC(=O)Nc2ccccc2)O[C@@H]([C@H]2COC(C)(C)O2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C22H30N2O8/c1-20(2)28-12-14(29-20)16-17-18(32-21(3,4)30-17)22(31-16,11-15(25)27-5)24-19(26)23-13-9-7-6-8-10-13/h6-10,14,16-18H,11-12H2,1-5H3,(H2,23,24,26)/t14-,16+,17-,18-,22-/m1/s1
InChIKeyODVBNPMLMUZXNJ-FFLKSDMVSA-N
MW450.49 g/mol
LogP2.14
Rot. Bonds5

About methyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate

methyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate (PubChem CID 44520125) has the molecular formula C22H30N2O8 and a molecular weight of 450.49 g/mol. Its IUPAC name is methyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate
PubChem CID44520125
Molecular FormulaC22H30N2O8
Molecular Weight450.49 g/mol
Exact Mass450.20
IUPAC Namemethyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate
SMILESCOC(=O)C[C@@]1(NC(=O)Nc2ccccc2)O[C@@H]([C@H]2COC(C)(C)O2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C22H30N2O8/c1-20(2)28-12-14(29-20)16-17-18(32-21(3,4)30-17)22(31-16,11-15(25)27-5)24-19(26)23-13-9-7-6-8-10-13/h6-10,14,16-18H,11-12H2,1-5H3,(H2,23,24,26)/t14-,16+,17-,18-,22-/m1/s1
InChIKeyODVBNPMLMUZXNJ-FFLKSDMVSA-N
XLogP2.14
TPSA113.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate with MolForge

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Related Compounds

ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
CID 508344
ethyl (3S)-3-[(3aR,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[hexadecyl(phenylcarbamoyl)amino]propanoate
CID 508347
ethyl 2-[(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]-2-methylpropanoate
CID 135018660
(3'aS,6S,6'R,6'aS)-6'-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2',2',5,5-tetramethyl-3-phenylspiro[1,3-diazinane-6,4'-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole]-2,4-dione
CID 135018661
3-((3aR,4R,6R,6aS)-6-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-N-phenylpropanamide
CID 164889179
ethyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[butyl-[(4-fluorophenyl)carbamoyl]amino]propanoate
CID 22211101
methyl (3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carboxylate
CID 10939025
(3aS,4S,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3'-phenylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,5'-imidazolidine]-2',4'-dione
CID 11025842
ethyl 3-[(3aR,5S,6S,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-[hexadecyl(phenylcarbamoyl)amino]propanoate
CID 22211104
methyl (2R,3S,4R,5S)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate
CID 27059414
4,5-diacetyloxy-2-(methoxycarbonyl)-2-[(phenylamino)carbonylamino]-2H-3,4,5,6-tetrahydropyran-3-yl acetate
CID 43835341
methyl (2S,3R,4R,5R)-3,4,5-triacetyloxy-2-(phenylcarbamoylamino)oxane-2-carboxylate
CID 51682723

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate?
The IUPAC name of methyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate (CID 44520125) is methyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate?
The canonical SMILES for methyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate is COC(=O)C[C@@]1(NC(=O)Nc2ccccc2)O[C@@H]([C@H]2COC(C)(C)O2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate?
The InChIKey is ODVBNPMLMUZXNJ-FFLKSDMVSA-N. The full InChI is InChI=1S/C22H30N2O8/c1-20(2)28-12-14(29-20)16-17-18(32-21(3,4)30-17)22(31-16,11-15(25)27-5)24-19(26)23-13-9-7-6-8-10-13/h6-10,14,16-18H,11-12H2,1-5H3,(H2,23,24,26)/t14-,16+,17-,18-,22-/m1/s1.
What are the key properties of methyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate?
methyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate has a molecular weight of 450.49 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-4-(phenylcarbamoylamino)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]acetate is sourced from PubChem (CID 44520125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).