4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid

C13H16ClNO3 — CID 130303228

IUPAC4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(CO)cc2Cl)CC1
InChIInChI=1S/C13H16ClNO3/c14-12-7-9(8-16)1-2-11(12)10-3-5-15(6-4-10)13(17)18/h1-2,7,10,16H,3-6,8H2,(H,17,18)
InChIKeyBIJHHGLEIRDTOO-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.69
Rot. Bonds2

About 4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid

4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid (PubChem CID 130303228) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid
PubChem CID130303228
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(CO)cc2Cl)CC1
InChIInChI=1S/C13H16ClNO3/c14-12-7-9(8-16)1-2-11(12)10-3-5-15(6-4-10)13(17)18/h1-2,7,10,16H,3-6,8H2,(H,17,18)
InChIKeyBIJHHGLEIRDTOO-UHFFFAOYSA-N
XLogP2.69
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 90117
4-(3-Chloro-4-fluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 23149886
4-(3-Chloro-2-fluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 23149904
4-(3-Chloro-5-fluorophenyl)-4-hydroxypiperidine-1-carboxylic acid
CID 23149924
(R)-tert-butyl 3-((R)-(3-chloro-4-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 58017385
(R)-tert-butyl 3-((3-chloro-2-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 59383063
3-[2-Chloro-4-[4-(3,5-difluorophenyl)-2-(hydroxymethyl)phenyl]phenyl]piperidine-1-carboxylic acid
CID 66717708
3-[2-Chloro-4-[2-(hydroxymethyl)phenyl]phenyl]-4-(3,5-difluorophenyl)piperidine-1-carboxylic acid
CID 66724133
4-[4-(3-Chloro-4-fluorophenyl)phenyl]-4-hydroxypiperidine-1-carboxylic acid
CID 67084385
Tert-butyl 3-[(3-chloro-2-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 67190859
tert-butyl 3-[(R)-(3-chloro-2-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 67190860
tert-butyl 3-[(R)-(3-chloro-4-fluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 67365942

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid (CID 130303228) is 4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(c2ccc(CO)cc2Cl)CC1.
What is the InChIKey of 4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid?
The InChIKey is BIJHHGLEIRDTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c14-12-7-9(8-16)1-2-11(12)10-3-5-15(6-4-10)13(17)18/h1-2,7,10,16H,3-6,8H2,(H,17,18).
What are the key properties of 4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid?
4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid has a molecular weight of 269.73 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(hydroxymethyl)phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 130303228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).