1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate

C24H35NO8 — CID 70069192

IUPAC1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate
SMILESCC(C)C[C@@H](C(=O)OCc1ccc([N+](=O)[O-])cc1)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35NO8/c1-15(2)13-18(20(26)31-14-16-9-11-17(12-10-16)25(29)30)19(21(27)32-23(3,4)5)22(28)33-24(6,7)8/h9-12,15,18-19H,13-14H2,1-8H3/t18-/m1/s1
InChIKeyMVVLSHNPLODMKP-GOSISDBHSA-N
MW465.54 g/mol
LogP4.60
Rot. Bonds9

About 1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate

1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate (PubChem CID 70069192) has the molecular formula C24H35NO8 and a molecular weight of 465.54 g/mol. Its IUPAC name is 1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate
PubChem CID70069192
Molecular FormulaC24H35NO8
Molecular Weight465.54 g/mol
Exact Mass465.24
IUPAC Name1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate
SMILESCC(C)C[C@@H](C(=O)OCc1ccc([N+](=O)[O-])cc1)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H35NO8/c1-15(2)13-18(20(26)31-14-16-9-11-17(12-10-16)25(29)30)19(21(27)32-23(3,4)5)22(28)33-24(6,7)8/h9-12,15,18-19H,13-14H2,1-8H3/t18-/m1/s1
InChIKeyMVVLSHNPLODMKP-GOSISDBHSA-N
XLogP4.60
TPSA122.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
CID 153054448
bis[(4-nitrophenyl)methyl] (2R,3R)-2,3-dihydroxybutanedioate
CID 10432242
(4-nitrophenyl)methyl (2R)-2-aminopropanoate;hydrobromide
CID 56845406
(4-nitrophenyl)methyl (2S)-2-aminopropanoate;hydrobromide
CID 15924095
(4-nitrophenyl)methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-sulfanylbutanoate
CID 101032628
(4-nitrophenyl)methyl (2S)-2-[[2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]acetyl]amino]propanoate
CID 98276927
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738
(4-nitrophenyl)methyl 2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 173439423
(4-nitrophenyl)methyl N-(2-methylpropyl)carbamate
CID 22367016
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
4-O-benzyl 1-O-tert-butyl 3-(methylaminomethyl)-2-(2-methylpropyl)butanedioate
CID 54031190
2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445049

Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate?
The IUPAC name of 1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate (CID 70069192) is 1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate?
The canonical SMILES for 1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate is CC(C)C[C@@H](C(=O)OCc1ccc([N+](=O)[O-])cc1)C(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate?
The InChIKey is MVVLSHNPLODMKP-GOSISDBHSA-N. The full InChI is InChI=1S/C24H35NO8/c1-15(2)13-18(20(26)31-14-16-9-11-17(12-10-16)25(29)30)19(21(27)32-23(3,4)5)22(28)33-24(6,7)8/h9-12,15,18-19H,13-14H2,1-8H3/t18-/m1/s1.
What are the key properties of 1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate?
1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate has a molecular weight of 465.54 g/mol, XLogP of 4.60, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-ditert-butyl 2-O-[(4-nitrophenyl)methyl] (2R)-4-methylpentane-1,1,2-tricarboxylate is sourced from PubChem (CID 70069192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).