3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

C18H23ClFNO4 — CID 113358120

IUPAC3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2cccc(F)c2Cl)(C(=O)O)C1
InChIInChI=1S/C18H23ClFNO4/c1-17(2,3)25-16(24)21-9-5-8-18(11-21,15(22)23)10-12-6-4-7-13(20)14(12)19/h4,6-7H,5,8-11H2,1-3H3,(H,22,23)
InChIKeyAYILPNFVAQGMFE-UHFFFAOYSA-N
MW371.84 g/mol
LogP4.12
Rot. Bonds3

About 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (PubChem CID 113358120) has the molecular formula C18H23ClFNO4 and a molecular weight of 371.84 g/mol. Its IUPAC name is 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
PubChem CID113358120
Molecular FormulaC18H23ClFNO4
Molecular Weight371.84 g/mol
Exact Mass371.13
IUPAC Name3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2cccc(F)c2Cl)(C(=O)O)C1
InChIInChI=1S/C18H23ClFNO4/c1-17(2,3)25-16(24)21-9-5-8-18(11-21,15(22)23)10-12-6-4-7-13(20)14(12)19/h4,6-7H,5,8-11H2,1-3H3,(H,22,23)
InChIKeyAYILPNFVAQGMFE-UHFFFAOYSA-N
XLogP4.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-(3-chlorobenzyl)-1-pent-4-enoylpiperidine-3-carboxylate
CID 23724063
Ethyl 3-(3-chlorobenzyl)-1-(2,2-dimethylpropanoyl)-3-piperidinecarboxylate
CID 23723438
1-[(Tert-butyl)oxycarbonyl]-3-benzylpiperidine-3-carboxylic acid
CID 3695464
(1-(tert-Butoxycarbonyl)-4-(4-fluorophenyl)piperidin-4-yl)acetic acid
CID 11595231
(3R,4R)-1-(tert-Butoxycarbonyl)-4-phenylpiperidine-3-carboxylic acid
CID 17040091
1-[(Tert-butoxy)carbonyl]-3-phenylpiperidine-3-carboxylic acid
CID 75539500
1-[(Tert-butoxy)carbonyl]-3-[(2-chlorophenyl)methyl]azetidine-3-carboxylic acid
CID 178200096
1-[(Tert-butoxy)carbonyl]-3-[(4-chlorophenyl)methyl]azetidine-3-carboxylic acid
CID 178200099
(R)-3-Benzyl-1-(tert-butoxycarbonyl)piperidine-3-carboxylic acid
CID 40424117
Ethyl 3-(3-chlorobenzyl)-1-(4,4,4-trifluorobutanoyl)-3-piperidinecarboxylate
CID 45201786
1-[(Tert-butyl)oxycarbonyl]-3-[4-(trifluoromethyl)benzyl]piperidine-3-carboxylic acid
CID 3801721
3-(2,4-Dichlorophenyl)-3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
CID 17979201

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid (CID 113358120) is 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCCC(Cc2cccc(F)c2Cl)(C(=O)O)C1.
What is the InChIKey of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
The InChIKey is AYILPNFVAQGMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFNO4/c1-17(2,3)25-16(24)21-9-5-8-18(11-21,15(22)23)10-12-6-4-7-13(20)14(12)19/h4,6-7H,5,8-11H2,1-3H3,(H,22,23).
What are the key properties of 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid?
3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid has a molecular weight of 371.84 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 113358120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).