(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid

C17H24N2O4 — CID 101131452

IUPAC(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCCCCN1CCC[C@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H24N2O4/c20-16(21)15-9-6-12-19(15)11-5-4-10-18-17(22)23-13-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2,(H,18,22)(H,20,21)/t15-/m0/s1
InChIKeyLMYVGYUGTZHSEX-HNNXBMFYSA-N
MW320.39 g/mol
LogP2.24
Rot. Bonds8

About (2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid (PubChem CID 101131452) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
PubChem CID101131452
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid
SMILESO=C(NCCCCN1CCC[C@H]1C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H24N2O4/c20-16(21)15-9-6-12-19(15)11-5-4-10-18-17(22)23-13-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2,(H,18,22)(H,20,21)/t15-/m0/s1
InChIKeyLMYVGYUGTZHSEX-HNNXBMFYSA-N
XLogP2.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(phenylmethoxycarbonylamino)ethyl]piperazine-1,3-dicarboxylic acid
CID 170157322
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
(2R)-1-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 91667012
(2S)-1-[2-[[(1S)-1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 22822724
benzyl N-[5-(3-hydroxypyrrolidin-1-yl)pentyl]carbamate
CID 151856393
3-[[1-carboxy-5-(phenylmethoxycarbonylamino)pentyl]amino]-4-oxo-2,3,6,7,8,9-hexahydro-1H-pyridazino[1,2-a]pyridazine-6-carboxylic acid
CID 21273928
(2S)-1-[(2-carboxy-4-phenylbutyl)-[4-(phenylmethoxycarbonylamino)butyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 14552305
2-[(2R)-2-(phenylmethoxycarbonylaminomethyl)pyrrolidin-1-yl]acetic acid
CID 96554064
benzyl N-[(2S)-1-methylpyrrolidine-2-carbonyl]carbamate
CID 90115821
(2S)-1-[2-[[(1S)-1-benzoyloxyethyl]-hydroxyphosphoryl]oxy-6-(phenylmethoxycarbonylamino)hexanoyl]pyrrolidine-2-carboxylic acid
CID 54232398
benzyl N-[[(2R)-1-(2-aminoethyl)piperidin-2-yl]methyl]carbamate
CID 96553890

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid (CID 101131452) is (2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid is O=C(NCCCCN1CCC[C@H]1C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LMYVGYUGTZHSEX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H24N2O4/c20-16(21)15-9-6-12-19(15)11-5-4-10-18-17(22)23-13-14-7-2-1-3-8-14/h1-3,7-8,15H,4-6,9-13H2,(H,18,22)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(phenylmethoxycarbonylamino)butyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 101131452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).