(3R,4R)-1-[3-(2-chlorophenyl)oxetan-3-yl]-3-phenylpiperidine-4-carboxylic acid

C21H22ClNO3 — CID 146487414

IUPAC(3R,4R)-1-[3-(2-chlorophenyl)oxetan-3-yl]-3-phenylpiperidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C2(c3ccccc3Cl)COC2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22ClNO3/c22-19-9-5-4-8-18(19)21(13-26-14-21)23-11-10-16(20(24)25)17(12-23)15-6-2-1-3-7-15/h1-9,16-17H,10-14H2,(H,24,25)/t16-,17+/m1/s1
InChIKeyZVSAYIUKLKGWIF-SJORKVTESA-N
MW371.86 g/mol
LogP3.76
Rot. Bonds4

About (3R,4R)-1-[3-(2-chlorophenyl)oxetan-3-yl]-3-phenylpiperidine-4-carboxylic acid

(3R,4R)-1-[3-(2-chlorophenyl)oxetan-3-yl]-3-phenylpiperidine-4-carboxylic acid (PubChem CID 146487414) has the molecular formula C21H22ClNO3 and a molecular weight of 371.86 g/mol. Its IUPAC name is (3R,4R)-1-[3-(2-chlorophenyl)oxetan-3-yl]-3-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[3-(2-chlorophenyl)oxetan-3-yl]-3-phenylpiperidine-4-carboxylic acid
PubChem CID146487414
Molecular FormulaC21H22ClNO3
Molecular Weight371.86 g/mol
Exact Mass371.13
IUPAC Name(3R,4R)-1-[3-(2-chlorophenyl)oxetan-3-yl]-3-phenylpiperidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CCN(C2(c3ccccc3Cl)COC2)C[C@H]1c1ccccc1
InChIInChI=1S/C21H22ClNO3/c22-19-9-5-4-8-18(19)21(13-26-14-21)23-11-10-16(20(24)25)17(12-23)15-6-2-1-3-7-15/h1-9,16-17H,10-14H2,(H,24,25)/t16-,17+/m1/s1
InChIKeyZVSAYIUKLKGWIF-SJORKVTESA-N
XLogP3.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[3-(2-chlorophenyl)oxetan-3-yl]-3-phenylpiperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-1-[3-(2-chlorophenyl)oxetan-3-yl]-3-phenylpiperidine-4-carboxylic acid (CID 146487414) is (3R,4R)-1-[3-(2-chlorophenyl)oxetan-3-yl]-3-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[3-(2-chlorophenyl)oxetan-3-yl]-3-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[3-(2-chlorophenyl)oxetan-3-yl]-3-phenylpiperidine-4-carboxylic acid is O=C(O)[C@@H]1CCN(C2(c3ccccc3Cl)COC2)C[C@H]1c1ccccc1.
What is the InChIKey of (3R,4R)-1-[3-(2-chlorophenyl)oxetan-3-yl]-3-phenylpiperidine-4-carboxylic acid?
The InChIKey is ZVSAYIUKLKGWIF-SJORKVTESA-N. The full InChI is InChI=1S/C21H22ClNO3/c22-19-9-5-4-8-18(19)21(13-26-14-21)23-11-10-16(20(24)25)17(12-23)15-6-2-1-3-7-15/h1-9,16-17H,10-14H2,(H,24,25)/t16-,17+/m1/s1.
What are the key properties of (3R,4R)-1-[3-(2-chlorophenyl)oxetan-3-yl]-3-phenylpiperidine-4-carboxylic acid?
(3R,4R)-1-[3-(2-chlorophenyl)oxetan-3-yl]-3-phenylpiperidine-4-carboxylic acid has a molecular weight of 371.86 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[3-(2-chlorophenyl)oxetan-3-yl]-3-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 146487414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).