(3S)-3-[2-(2-chloro-6-methyl-3-pyridinyl)ethyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid

C21H24ClN3O4 — CID 175415267

IUPAC(3S)-3-[2-(2-chloro-6-methyl-3-pyridinyl)ethyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
SMILESCc1ccc(CC[C@]2(NC(=O)OCc3ccccc3)CCN(C(=O)O)C2)c(Cl)n1
InChIInChI=1S/C21H24ClN3O4/c1-15-7-8-17(18(22)23-15)9-10-21(11-12-25(14-21)20(27)28)24-19(26)29-13-16-5-3-2-4-6-16/h2-8H,9-14H2,1H3,(H,24,26)(H,27,28)/t21-/m0/s1
InChIKeyGAASSSQKLLATBA-NRFANRHFSA-N
MW417.89 g/mol
LogP4.02
Rot. Bonds6

About (3S)-3-[2-(2-chloro-6-methyl-3-pyridinyl)ethyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid

(3S)-3-[2-(2-chloro-6-methyl-3-pyridinyl)ethyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid (PubChem CID 175415267) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is (3S)-3-[2-(2-chloro-6-methyl-3-pyridinyl)ethyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[2-(2-chloro-6-methyl-3-pyridinyl)ethyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
PubChem CID175415267
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name(3S)-3-[2-(2-chloro-6-methyl-3-pyridinyl)ethyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
SMILESCc1ccc(CC[C@]2(NC(=O)OCc3ccccc3)CCN(C(=O)O)C2)c(Cl)n1
InChIInChI=1S/C21H24ClN3O4/c1-15-7-8-17(18(22)23-15)9-10-21(11-12-25(14-21)20(27)28)24-19(26)29-13-16-5-3-2-4-6-16/h2-8H,9-14H2,1H3,(H,24,26)(H,27,28)/t21-/m0/s1
InChIKeyGAASSSQKLLATBA-NRFANRHFSA-N
XLogP4.02
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 170433993
tert-butyl (3S)-3-(methoxymethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 175984767
3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
CID 154499539
4-ethoxycarbonyl-4-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 18536406
2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid
CID 66741713
benzyl N-[4-[(2-methylanilino)methyl]-1-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidin-4-yl]carbamate
CID 145486006
benzyl N-[1-(3-oxobutyl)cyclopentyl]carbamate
CID 59454089
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;ethyl 1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 158945243
tert-butyl 3-[1-(phenylmethoxycarbonylamino)cyclopentyl]propanoate
CID 67428133
benzyl N-[4-(2-chloro-6-methyl-3-pyridinyl)but-3-enyl]carbamate
CID 170493737
benzyl N-[1-(hydroxymethyl)cyclopropyl]carbamate;[1-(phenylmethoxycarbonylamino)cyclopropyl]methyl methanesulfonate
CID 159709052
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(2-chloro-6-methyl-3-pyridinyl)ethyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[2-(2-chloro-6-methyl-3-pyridinyl)ethyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid (CID 175415267) is (3S)-3-[2-(2-chloro-6-methyl-3-pyridinyl)ethyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[2-(2-chloro-6-methyl-3-pyridinyl)ethyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[2-(2-chloro-6-methyl-3-pyridinyl)ethyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid is Cc1ccc(CC[C@]2(NC(=O)OCc3ccccc3)CCN(C(=O)O)C2)c(Cl)n1.
What is the InChIKey of (3S)-3-[2-(2-chloro-6-methyl-3-pyridinyl)ethyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
The InChIKey is GAASSSQKLLATBA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-15-7-8-17(18(22)23-15)9-10-21(11-12-25(14-21)20(27)28)24-19(26)29-13-16-5-3-2-4-6-16/h2-8H,9-14H2,1H3,(H,24,26)(H,27,28)/t21-/m0/s1.
What are the key properties of (3S)-3-[2-(2-chloro-6-methyl-3-pyridinyl)ethyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid?
(3S)-3-[2-(2-chloro-6-methyl-3-pyridinyl)ethyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid has a molecular weight of 417.89 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(2-chloro-6-methyl-3-pyridinyl)ethyl]-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175415267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).