(2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid

C21H24ClFN2O2 — CID 122037934

IUPAC(2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NC1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H24ClFN2O2/c22-18-7-4-8-19(23)17(18)14-25-11-9-16(10-12-25)24-20(21(26)27)13-15-5-2-1-3-6-15/h1-8,16,20,24H,9-14H2,(H,26,27)/t20-/m1/s1
InChIKeyUBQKOUMPKLEWNZ-HXUWFJFHSA-N
MW390.89 g/mol
LogP3.73
Rot. Bonds7

About (2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid

(2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 122037934) has the molecular formula C21H24ClFN2O2 and a molecular weight of 390.89 g/mol. Its IUPAC name is (2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID122037934
Molecular FormulaC21H24ClFN2O2
Molecular Weight390.89 g/mol
Exact Mass390.15
IUPAC Name(2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NC1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C21H24ClFN2O2/c22-18-7-4-8-19(23)17(18)14-25-11-9-16(10-12-25)24-20(21(26)27)13-15-5-2-1-3-6-15/h1-8,16,20,24H,9-14H2,(H,26,27)/t20-/m1/s1
InChIKeyUBQKOUMPKLEWNZ-HXUWFJFHSA-N
XLogP3.73
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid
CID 163326693
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 2903396
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-methyl-1-phenylpropan-2-yl)piperidine-4-carboxamide
CID 100752301
[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 25249332
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carbonyl]piperidine-4-carboxamide
CID 25246880
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(1R)-1-phenylethyl]piperidine-4-carboxamide
CID 7316831
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 45018841
(2R)-2-[[1-(2,4-difluorophenyl)piperidin-4-yl]amino]-3-phenylpropanoic acid
CID 122037935
1-[(2-chloro-6-fluorophenyl)methyl]-N-cyclooctylpiperidine-4-carboxamide
CID 45015159
1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidine-3-carboxamide
CID 68537453
(2R)-2-[(1-benzylpiperidine-4-carbonyl)amino]-3-phenylpropanoic acid
CID 119367273
tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate
CID 14997630

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid (CID 122037934) is (2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid is O=C(O)[C@@H](Cc1ccccc1)NC1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of (2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is UBQKOUMPKLEWNZ-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24ClFN2O2/c22-18-7-4-8-19(23)17(18)14-25-11-9-16(10-12-25)24-20(21(26)27)13-15-5-2-1-3-6-15/h1-8,16,20,24H,9-14H2,(H,26,27)/t20-/m1/s1.
What are the key properties of (2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid?
(2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 390.89 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 122037934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).