(3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid

C18H23NO4 — CID 70734554

IUPAC(3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H23NO4/c1-12-4-2-3-5-14(12)15-10-19(11-16(15)18(21)22)17(20)13-6-8-23-9-7-13/h2-5,13,15-16H,6-11H2,1H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyMARDYBRHOBSKPD-JKSUJKDBSA-N
MW317.38 g/mol
LogP2.05
Rot. Bonds3

About (3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 70734554) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID70734554
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1C(=O)O
InChIInChI=1S/C18H23NO4/c1-12-4-2-3-5-14(12)15-10-19(11-16(15)18(21)22)17(20)13-6-8-23-9-7-13/h2-5,13,15-16H,6-11H2,1H3,(H,21,22)/t15-,16+/m0/s1
InChIKeyMARDYBRHOBSKPD-JKSUJKDBSA-N
XLogP2.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 70734554) is (3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MARDYBRHOBSKPD-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12-4-2-3-5-14(12)15-10-19(11-16(15)18(21)22)17(20)13-6-8-23-9-7-13/h2-5,13,15-16H,6-11H2,1H3,(H,21,22)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methylphenyl)-1-(oxane-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70734554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).