(2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid

C27H33N3O6 — CID 126843085

IUPAC(2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
SMILESCC1N[C@@H](C)C(C(=O)O)([C@@H]2CCN(Cc3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1(C)C(=O)O
InChIInChI=1S/C27H33N3O6/c1-17-26(3,24(31)32)23(20-10-7-11-22(14-20)30(35)36)27(25(33)34,18(2)28-17)21-12-13-29(16-21)15-19-8-5-4-6-9-19/h4-11,14,17-18,21,23,28H,12-13,15-16H2,1-3H3,(H,31,32)(H,33,34)/t17?,18-,21+,23?,26?,27?/m0/s1
InChIKeyVXTLDADFBDMCMQ-AKOZNSQKSA-N
MW495.58 g/mol
LogP3.74
Rot. Bonds7

About (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid

(2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid (PubChem CID 126843085) has the molecular formula C27H33N3O6 and a molecular weight of 495.58 g/mol. Its IUPAC name is (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
PubChem CID126843085
Molecular FormulaC27H33N3O6
Molecular Weight495.58 g/mol
Exact Mass495.24
IUPAC Name(2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
SMILESCC1N[C@@H](C)C(C(=O)O)([C@@H]2CCN(Cc3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1(C)C(=O)O
InChIInChI=1S/C27H33N3O6/c1-17-26(3,24(31)32)23(20-10-7-11-22(14-20)30(35)36)27(25(33)34,18(2)28-17)21-12-13-29(16-21)15-19-8-5-4-6-9-19/h4-11,14,17-18,21,23,28H,12-13,15-16H2,1-3H3,(H,31,32)(H,33,34)/t17?,18-,21+,23?,26?,27?/m0/s1
InChIKeyVXTLDADFBDMCMQ-AKOZNSQKSA-N
XLogP3.74
TPSA133.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzylpiperidin-3-yl)-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid;hydrochloride
CID 69228164
2-amino-3-(1-benzylpiperidin-3-yl)-6-methyl-5-(4-nitrooxybutyl)-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 57236143
3-[3-(4,4-diphenylpiperidin-1-yl)propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 19017600
5-[(3S)-1-benzylpiperidin-3-yl]oxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 123133889
(6R)-3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 67823875
3-[2-(4,4-diphenylpiperidin-1-yl)-2-methylpropyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 57057847
1-benzyl-4-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 75217590
5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;5-O-[(3S)-1-benzylpiperidin-3-yl] 3-O-methyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
CID 76968919
3-[3-[4-(2,4-dimethylphenyl)piperazin-1-yl]propyl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid
CID 57168984
bis[4-(1-benzylpiperidin-4-yl)-5-methyloxolan-2-yl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70425260
3,5-diethyl-6-methyl-4-(3-nitrophenyl)piperidine-2,3,5-tricarboxylic acid
CID 57214047
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?
The IUPAC name of (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid (CID 126843085) is (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid.
What is the SMILES notation for (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?
The canonical SMILES for (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid is CC1N[C@@H](C)C(C(=O)O)([C@@H]2CCN(Cc3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1(C)C(=O)O.
What is the InChIKey of (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?
The InChIKey is VXTLDADFBDMCMQ-AKOZNSQKSA-N. The full InChI is InChI=1S/C27H33N3O6/c1-17-26(3,24(31)32)23(20-10-7-11-22(14-20)30(35)36)27(25(33)34,18(2)28-17)21-12-13-29(16-21)15-19-8-5-4-6-9-19/h4-11,14,17-18,21,23,28H,12-13,15-16H2,1-3H3,(H,31,32)(H,33,34)/t17?,18-,21+,23?,26?,27?/m0/s1.
What are the key properties of (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid?
(2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid has a molecular weight of 495.58 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(3S)-1-benzylpyrrolidin-3-yl]-2,5,6-trimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylic acid is sourced from PubChem (CID 126843085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).