(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride

C16H22ClNO3 — CID 162470985

IUPAC(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H21NO3.ClH/c18-16(19)15-11-17(13-6-8-20-9-7-13)10-14(15)12-4-2-1-3-5-12;/h1-5,13-15H,6-11H2,(H,18,19);1H/t14-,15+;/m0./s1
InChIKeyRNLIBDBLMWLNIT-LDXVYITESA-N
MW311.81 g/mol
LogP2.39
Rot. Bonds3

About (3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride

(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride (PubChem CID 162470985) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is (3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride
PubChem CID162470985
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1
InChIInChI=1S/C16H21NO3.ClH/c18-16(19)15-11-17(13-6-8-20-9-7-13)10-14(15)12-4-2-1-3-5-12;/h1-5,13-15H,6-11H2,(H,18,19);1H/t14-,15+;/m0./s1
InChIKeyRNLIBDBLMWLNIT-LDXVYITESA-N
XLogP2.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride (CID 162470985) is (3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CN(C2CCOCC2)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride?
The InChIKey is RNLIBDBLMWLNIT-LDXVYITESA-N. The full InChI is InChI=1S/C16H21NO3.ClH/c18-16(19)15-11-17(13-6-8-20-9-7-13)10-14(15)12-4-2-1-3-5-12;/h1-5,13-15H,6-11H2,(H,18,19);1H/t14-,15+;/m0./s1.
What are the key properties of (3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride?
(3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride has a molecular weight of 311.81 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(oxan-4-yl)-4-phenylpyrrolidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 162470985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).