2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid

C13H17ClN2O2 — CID 79608115

IUPAC2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2ccncc2Cl)CC1
InChIInChI=1S/C13H17ClN2O2/c14-12-8-15-4-1-11(12)9-16-5-2-10(3-6-16)7-13(17)18/h1,4,8,10H,2-3,5-7,9H2,(H,17,18)
InChIKeyVARVRNBLEWMTLN-UHFFFAOYSA-N
MW268.74 g/mol
LogP2.42
Rot. Bonds4

About 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid

2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid (PubChem CID 79608115) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid
PubChem CID79608115
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(Cc2ccncc2Cl)CC1
InChIInChI=1S/C13H17ClN2O2/c14-12-8-15-4-1-11(12)9-16-5-2-10(3-6-16)7-13(17)18/h1,4,8,10H,2-3,5-7,9H2,(H,17,18)
InChIKeyVARVRNBLEWMTLN-UHFFFAOYSA-N
XLogP2.42
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]methanesulfonamide
CID 71906954
(3S)-1-[(3-chloro-4-pyridinyl)methyl]pyrrolidin-3-ol
CID 79031489
2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid
CID 79605634
N-[[1-[(3-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]methyl]cyclohexanecarboxamide
CID 56749033
5-[[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]methyl]-1H-pyridin-2-one
CID 138382589
4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine
CID 106838415
2-[(4S)-1-[(2,5-dichlorophenyl)methyl]azepan-4-yl]acetic acid
CID 129489700
2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606346
2-[1-[(5-chloroquinolin-8-yl)methyl]azepan-4-yl]acetic acid
CID 120953605
3-chloro-4-[(4-chloro-3-methylpiperidin-1-yl)methyl]pyridine
CID 114682329
1-[1-[(3-chloro-4-pyridinyl)methyl]pyrrolidin-3-yl]piperidin-4-amine
CID 80553973
2-[[(3R,4R)-1-[(3-chloro-4-pyridinyl)methyl]-4-hydroxypyrrolidin-3-yl]-methylamino]acetic acid
CID 129323912

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid (CID 79608115) is 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(Cc2ccncc2Cl)CC1.
What is the InChIKey of 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid?
The InChIKey is VARVRNBLEWMTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c14-12-8-15-4-1-11(12)9-16-5-2-10(3-6-16)7-13(17)18/h1,4,8,10H,2-3,5-7,9H2,(H,17,18).
What are the key properties of 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid?
2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid has a molecular weight of 268.74 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chloro-4-pyridinyl)methyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 79608115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).