(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

C15H19NO4 — CID 89439878

IUPAC(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4/c1-2-12-8-16(9-13(12)14(17)18)15(19)20-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyLKPALAXKZXXURJ-QWHCGFSZSA-N
MW277.32 g/mol
LogP2.37
Rot. Bonds4

About (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid

(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 89439878) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID89439878
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H19NO4/c1-2-12-8-16(9-13(12)14(17)18)15(19)20-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,17,18)/t12-,13+/m0/s1
InChIKeyLKPALAXKZXXURJ-QWHCGFSZSA-N
XLogP2.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 140847052
CID 140847052
benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate
CID 125483175
(3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67126561
(3R,4S)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 170901087
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3R,4S)-3-[2-[dimethyl(methylidene)-λ6-sulfanylidene]acetyl]-4-ethylpyrrolidine-1-carboxylate
CID 169014004
CID 165367240
CID 165367240
(3S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58284680
(3R,4S)-4-iodo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89452994
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid (CID 89439878) is (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is CC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is LKPALAXKZXXURJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-12-8-16(9-13(12)14(17)18)15(19)20-10-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3,(H,17,18)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid?
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 89439878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).