(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid

C16H21NO4 — CID 22802136

IUPAC(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
SMILESCCC[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-2-6-13-9-14(15(18)19)17(10-13)16(20)21-11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyFTPXLCMRPYBOJK-KGLIPLIRSA-N
MW291.35 g/mol
LogP2.90
Rot. Bonds5

About (2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid

(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid (PubChem CID 22802136) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
PubChem CID22802136
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
SMILESCCC[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-2-6-13-9-14(15(18)19)17(10-13)16(20)21-11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,18,19)/t13-,14+/m1/s1
InChIKeyFTPXLCMRPYBOJK-KGLIPLIRSA-N
XLogP2.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146013325
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
2-(5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl)acetic acid
CID 118995022
benzyl 4-(2-hydroxyethyl)-2-methoxypyrrolidine-1-carboxylate
CID 10516793
(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid
CID 70469193
benzyl 2-carbamoyl-4-hydroxypyrrolidine-1-carboxylate
CID 18520553
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70468975
(2S)-4-(furan-3-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70551253

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid (CID 22802136) is (2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid is CCC[C@@H]1C[C@@H](C(=O)O)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of (2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid?
The InChIKey is FTPXLCMRPYBOJK-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21NO4/c1-2-6-13-9-14(15(18)19)17(10-13)16(20)21-11-12-7-4-3-5-8-12/h3-5,7-8,13-14H,2,6,9-11H2,1H3,(H,18,19)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22802136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).