2-chloro-4-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid

C20H22ClNO3 — CID 136583638

IUPAC2-chloro-4-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CC[C@H](c3ccccc3)[C@H](CO)C2)cc1Cl
InChIInChI=1S/C20H22ClNO3/c21-19-10-14(6-7-18(19)20(24)25)11-22-9-8-17(16(12-22)13-23)15-4-2-1-3-5-15/h1-7,10,16-17,23H,8-9,11-13H2,(H,24,25)/t16-,17+/m0/s1
InChIKeyBPMIBIBRSAUIIY-DLBZAZTESA-N
MW359.85 g/mol
LogP3.64
Rot. Bonds5

About 2-chloro-4-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid

2-chloro-4-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid (PubChem CID 136583638) has the molecular formula C20H22ClNO3 and a molecular weight of 359.85 g/mol. Its IUPAC name is 2-chloro-4-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid
PubChem CID136583638
Molecular FormulaC20H22ClNO3
Molecular Weight359.85 g/mol
Exact Mass359.13
IUPAC Name2-chloro-4-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CC[C@H](c3ccccc3)[C@H](CO)C2)cc1Cl
InChIInChI=1S/C20H22ClNO3/c21-19-10-14(6-7-18(19)20(24)25)11-22-9-8-17(16(12-22)13-23)15-4-2-1-3-5-15/h1-7,10,16-17,23H,8-9,11-13H2,(H,24,25)/t16-,17+/m0/s1
InChIKeyBPMIBIBRSAUIIY-DLBZAZTESA-N
XLogP3.64
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-chloro-4-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid (CID 136583638) is 2-chloro-4-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-chloro-4-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CC[C@H](c3ccccc3)[C@H](CO)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid?
The InChIKey is BPMIBIBRSAUIIY-DLBZAZTESA-N. The full InChI is InChI=1S/C20H22ClNO3/c21-19-10-14(6-7-18(19)20(24)25)11-22-9-8-17(16(12-22)13-23)15-4-2-1-3-5-15/h1-7,10,16-17,23H,8-9,11-13H2,(H,24,25)/t16-,17+/m0/s1.
What are the key properties of 2-chloro-4-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid?
2-chloro-4-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid has a molecular weight of 359.85 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S,4S)-3-(hydroxymethyl)-4-phenylpiperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 136583638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).