2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid

C15H20ClFN2O2 — CID 106813917

IUPAC2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(Cc2cccc(F)c2Cl)C1
InChIInChI=1S/C15H20ClFN2O2/c16-15-12(4-1-5-13(15)17)10-19-6-2-3-11(9-19)7-18-8-14(20)21/h1,4-5,11,18H,2-3,6-10H2,(H,20,21)
InChIKeyHEGZZIMBMWDRNN-UHFFFAOYSA-N
MW314.79 g/mol
LogP2.37
Rot. Bonds6

About 2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid

2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid (PubChem CID 106813917) has the molecular formula C15H20ClFN2O2 and a molecular weight of 314.79 g/mol. Its IUPAC name is 2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid
PubChem CID106813917
Molecular FormulaC15H20ClFN2O2
Molecular Weight314.79 g/mol
Exact Mass314.12
IUPAC Name2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(Cc2cccc(F)c2Cl)C1
InChIInChI=1S/C15H20ClFN2O2/c16-15-12(4-1-5-13(15)17)10-19-6-2-3-11(9-19)7-18-8-14(20)21/h1,4-5,11,18H,2-3,6-10H2,(H,20,21)
InChIKeyHEGZZIMBMWDRNN-UHFFFAOYSA-N
XLogP2.37
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813889
3-(2-chloroethyl)-1-[(2-chloro-3-fluorophenyl)methyl]piperidine
CID 112654364
2-[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 112652826
2-[1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetic acid
CID 65060111
1-[(2-chloro-3-fluorophenyl)methyl]piperidine-3-carbothioamide
CID 112652292
1-[1-[(2,3-dichloro-4-fluorophenyl)methyl]piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 120835764
1-[[1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 56743428
N-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 115983027
2-[[1-[[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidin-3-yl]methylamino]acetic acid;2,2,2-trifluoroacetic acid
CID 167868097
2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813867
1-[(2-chloro-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 112652863
1-amino-N-[[(3R)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]methyl]cyclopentane-1-carboxamide
CID 95214307

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid (CID 106813917) is 2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(Cc2cccc(F)c2Cl)C1.
What is the InChIKey of 2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid?
The InChIKey is HEGZZIMBMWDRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O2/c16-15-12(4-1-5-13(15)17)10-19-6-2-3-11(9-19)7-18-8-14(20)21/h1,4-5,11,18H,2-3,6-10H2,(H,20,21).
What are the key properties of 2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid?
2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid has a molecular weight of 314.79 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 106813917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).