(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

C16H19N3O3 — CID 70742495

IUPAC(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(Cc2ncc[nH]2)C[C@H]1C(=O)O
InChIInChI=1S/C16H19N3O3/c1-22-14-5-3-2-4-11(14)12-8-19(9-13(12)16(20)21)10-15-17-6-7-18-15/h2-7,12-13H,8-10H2,1H3,(H,17,18)(H,20,21)/t12-,13+/m0/s1
InChIKeyIJWDXMPTTQSRCK-QWHCGFSZSA-N
MW301.35 g/mol
LogP1.72
Rot. Bonds5

About (3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70742495) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is (3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID70742495
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1ccccc1[C@@H]1CN(Cc2ncc[nH]2)C[C@H]1C(=O)O
InChIInChI=1S/C16H19N3O3/c1-22-14-5-3-2-4-11(14)12-8-19(9-13(12)16(20)21)10-15-17-6-7-18-15/h2-7,12-13H,8-10H2,1H3,(H,17,18)(H,20,21)/t12-,13+/m0/s1
InChIKeyIJWDXMPTTQSRCK-QWHCGFSZSA-N
XLogP1.72
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 70742495) is (3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1ccccc1[C@@H]1CN(Cc2ncc[nH]2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IJWDXMPTTQSRCK-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-22-14-5-3-2-4-11(14)12-8-19(9-13(12)16(20)21)10-15-17-6-7-18-15/h2-7,12-13H,8-10H2,1H3,(H,17,18)(H,20,21)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(1H-imidazol-2-ylmethyl)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70742495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).