1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid

C16H18F3NO5 — CID 66732042

IUPAC1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO5/c1-24-15(23)20-7-6-11(14(21)22)9-12(20)8-10-2-4-13(5-3-10)25-16(17,18)19/h2-5,11-12H,6-9H2,1H3,(H,21,22)
InChIKeyWHGYIIPRSBPGLD-UHFFFAOYSA-N
MW361.32 g/mol
LogP3.06
Rot. Bonds4

About 1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid

1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid (PubChem CID 66732042) has the molecular formula C16H18F3NO5 and a molecular weight of 361.32 g/mol. Its IUPAC name is 1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
PubChem CID66732042
Molecular FormulaC16H18F3NO5
Molecular Weight361.32 g/mol
Exact Mass361.11
IUPAC Name1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid
SMILESCOC(=O)N1CCC(C(=O)O)CC1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H18F3NO5/c1-24-15(23)20-7-6-11(14(21)22)9-12(20)8-10-2-4-13(5-3-10)25-16(17,18)19/h2-5,11-12H,6-9H2,1H3,(H,21,22)
InChIKeyWHGYIIPRSBPGLD-UHFFFAOYSA-N
XLogP3.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid;(2S,4R)-1-methoxycarbonyl-2-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 87129199
1-methoxycarbonyl-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 66731832
2-[(3,5-difluorophenyl)methyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66732241
methyl (2S,4S)-4-(3-oxo-1,2-oxazol-5-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carboxylate
CID 66735065
2-[2-fluoro-4-(trifluoromethoxy)phenyl]-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66731655
1-O-ethyl 3-O-[2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-1-carbonyl] propanedioate
CID 154184268
1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]piperidine-4-carboxylic acid
CID 119907147
1-[2-oxo-2-[[4-(trifluoromethoxy)phenyl]methylamino]ethyl]pyrrolidine-3-carboxylic acid
CID 119904247
methyl 2-benzylazepane-1-carboxylate
CID 102314657
2-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 79370569
1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxylic acid
CID 119907237
4-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120672619

Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid (CID 66732042) is 1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid is COC(=O)N1CCC(C(=O)O)CC1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid?
The InChIKey is WHGYIIPRSBPGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO5/c1-24-15(23)20-7-6-11(14(21)22)9-12(20)8-10-2-4-13(5-3-10)25-16(17,18)19/h2-5,11-12H,6-9H2,1H3,(H,21,22).
What are the key properties of 1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid?
1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid has a molecular weight of 361.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycarbonyl-2-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 66732042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).