(3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid

C14H17NO4 — CID 26188810

IUPAC(3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C14H17NO4/c1-19-14(18)12-9-15(8-11(12)13(16)17)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyYCRKEXYTCFTDDC-NWDGAFQWSA-N
MW263.29 g/mol
LogP0.99
Rot. Bonds4

About (3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid

(3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 26188810) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID26188810
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O
InChIInChI=1S/C14H17NO4/c1-19-14(18)12-9-15(8-11(12)13(16)17)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyYCRKEXYTCFTDDC-NWDGAFQWSA-N
XLogP0.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid (CID 26188810) is (3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid is COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is YCRKEXYTCFTDDC-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17NO4/c1-19-14(18)12-9-15(8-11(12)13(16)17)7-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,16,17)/t11-,12+/m0/s1.
What are the key properties of (3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-methoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 26188810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).