(2S,5R)-5-(2-chlorophenyl)-1-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

C24H26ClN3O5 — CID 53258463

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(N2CCC(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H26ClN3O5/c1-15-6-7-20(22(14-15)28(32)33)26-12-10-16(11-13-26)23(29)27-19(8-9-21(27)24(30)31)17-4-2-3-5-18(17)25/h2-7,14,16,19,21H,8-13H2,1H3,(H,30,31)/t19-,21+/m1/s1
InChIKeyAAFCMWWNQVJIOV-CTNGQTDRSA-N
MW471.94 g/mol
LogP4.59
Rot. Bonds5

About (2S,5R)-5-(2-chlorophenyl)-1-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 53258463) has the molecular formula C24H26ClN3O5 and a molecular weight of 471.94 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID53258463
Molecular FormulaC24H26ClN3O5
Molecular Weight471.94 g/mol
Exact Mass471.16
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(N2CCC(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H26ClN3O5/c1-15-6-7-20(22(14-15)28(32)33)26-12-10-16(11-13-26)23(29)27-19(8-9-21(27)24(30)31)17-4-2-3-5-18(17)25/h2-7,14,16,19,21H,8-13H2,1H3,(H,30,31)/t19-,21+/m1/s1
InChIKeyAAFCMWWNQVJIOV-CTNGQTDRSA-N
XLogP4.59
TPSA103.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl (2S,5R)-5-(2-chlorophenyl)-1-[1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]pyrrolidine-2-carboxylate
CID 67255850
(2S)-5-(2-chlorophenyl)-1-[1-(4-methoxypyrimidin-5-yl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 139450272
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
1-(4-chloro-2-nitrophenyl)piperidine-4-carboxylic acid
CID 19624576
(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 67257137
3-(2-methoxyphenyl)-1-(4-methyl-2-nitrophenyl)pyrrolidine
CID 133340622
1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 62067743
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758
(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 53258339
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 55854855

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid (CID 53258463) is (2S,5R)-5-(2-chlorophenyl)-1-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is Cc1ccc(N2CCC(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is AAFCMWWNQVJIOV-CTNGQTDRSA-N. The full InChI is InChI=1S/C24H26ClN3O5/c1-15-6-7-20(22(14-15)28(32)33)26-12-10-16(11-13-26)23(29)27-19(8-9-21(27)24(30)31)17-4-2-3-5-18(17)25/h2-7,14,16,19,21H,8-13H2,1H3,(H,30,31)/t19-,21+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 471.94 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53258463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).