(2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid

C15H19NO4 — CID 14449881

IUPAC(2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@@H]1N[C@H](C(=O)O)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H19NO4/c1-2-20-15(19)13-11(9-12(16-13)14(17)18)8-10-6-4-3-5-7-10/h3-7,11-13,16H,2,8-9H2,1H3,(H,17,18)/t11-,12-,13+/m0/s1
InChIKeyAGTFQKUHZMZFCP-RWMBFGLXSA-N
MW277.32 g/mol
LogP1.22
Rot. Bonds5

About (2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid

(2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 14449881) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID14449881
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCCOC(=O)[C@@H]1N[C@H](C(=O)O)C[C@@H]1Cc1ccccc1
InChIInChI=1S/C15H19NO4/c1-2-20-15(19)13-11(9-12(16-13)14(17)18)8-10-6-4-3-5-7-10/h3-7,11-13,16H,2,8-9H2,1H3,(H,17,18)/t11-,12-,13+/m0/s1
InChIKeyAGTFQKUHZMZFCP-RWMBFGLXSA-N
XLogP1.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (1S,3S,3aS,6aR)-4,6-dioxo-5-phenyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-1,3-dicarboxylate
CID 71519265
ethyl 3-benzyloxirane-2-carboxylate
CID 526766
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
diethyl (2R,4S)-1-benzylazetidine-2,4-dicarboxylate
CID 102218591
ethyl (2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 166815122
cis-ethyl (1R,2R)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylate
CID 11470338
ethyl 2-(benzylsulfonyloxymethyl)cyclopropane-1-carboxylate
CID 156778715
ethyl 5-benzyl-1-methylpiperidine-3-carboxylate
CID 66614658
cis-(1R,2S)-2-benzylcyclopropane-1-carboxylic acid
CID 10487497
ethyl 4-phenylbutanoate;(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid
CID 68625775
ethyl 7-methyl-1,3-dioxo-2-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-4-carboxylate
CID 56688397
6-benzylpiperidine-2-carboxylic acid
CID 112574120

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid (CID 14449881) is (2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid is CCOC(=O)[C@@H]1N[C@H](C(=O)O)C[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is AGTFQKUHZMZFCP-RWMBFGLXSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-20-15(19)13-11(9-12(16-13)14(17)18)8-10-6-4-3-5-7-10/h3-7,11-13,16H,2,8-9H2,1H3,(H,17,18)/t11-,12-,13+/m0/s1.
What are the key properties of (2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-4-benzyl-5-ethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14449881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).