(2,2,2-trifluoroacetyl) 4-(2,3-dimethoxyphenyl)piperidine-4-carboxylate

C16H18F3NO5 — CID 57201917

IUPAC(2,2,2-trifluoroacetyl) 4-(2,3-dimethoxyphenyl)piperidine-4-carboxylate
SMILESCOc1cccc(C2(C(=O)OC(=O)C(F)(F)F)CCNCC2)c1OC
InChIInChI=1S/C16H18F3NO5/c1-23-11-5-3-4-10(12(11)24-2)15(6-8-20-9-7-15)13(21)25-14(22)16(17,18)19/h3-5,20H,6-9H2,1-2H3
InChIKeyDQGGRSFTQNSSIZ-UHFFFAOYSA-N
MW361.32 g/mol
LogP1.96
Rot. Bonds4

About (2,2,2-trifluoroacetyl) 4-(2,3-dimethoxyphenyl)piperidine-4-carboxylate

(2,2,2-trifluoroacetyl) 4-(2,3-dimethoxyphenyl)piperidine-4-carboxylate (PubChem CID 57201917) has the molecular formula C16H18F3NO5 and a molecular weight of 361.32 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 4-(2,3-dimethoxyphenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 4-(2,3-dimethoxyphenyl)piperidine-4-carboxylate
PubChem CID57201917
Molecular FormulaC16H18F3NO5
Molecular Weight361.32 g/mol
Exact Mass361.11
IUPAC Name(2,2,2-trifluoroacetyl) 4-(2,3-dimethoxyphenyl)piperidine-4-carboxylate
SMILESCOc1cccc(C2(C(=O)OC(=O)C(F)(F)F)CCNCC2)c1OC
InChIInChI=1S/C16H18F3NO5/c1-23-11-5-3-4-10(12(11)24-2)15(6-8-20-9-7-15)13(21)25-14(22)16(17,18)19/h3-5,20H,6-9H2,1-2H3
InChIKeyDQGGRSFTQNSSIZ-UHFFFAOYSA-N
XLogP1.96
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2,3-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 105497539
(2,2,2-trifluoroacetyl) 4-fluoropiperidine-4-carboxylate
CID 174230111
1-(2-cyclopropyloxy-3-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 117410189
(2,3-dimethoxyphenyl)-piperidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 46781364
1-(2-cyclopropyloxy-3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 117469164
1-[3-methoxy-2-(thietan-3-yloxy)phenyl]cyclopentane-1-carboxylic acid
CID 117493403
1-[3-methoxy-2-(oxan-4-yloxy)phenyl]cyclopropane-1-carboxylic acid
CID 117472035
7-methoxyspiro[1,2-dihydroindole-3,4'-piperidine]
CID 138594581
1-[2-(fluoromethyl)-3-methoxyphenyl]cyclobutane-1-carboxylic acid
CID 117348893
4-(2,5-dimethoxyphenyl)piperidine-4-carboxylic acid
CID 82091719
tert-butyl 4-(2,3-dimethoxybenzoyl)piperidine-1-carboxylate;4-(2,3-dimethoxyphenyl)piperidine-4-carbaldehyde
CID 86585529
N-[(2,3-dimethoxyphenyl)methyl]-4-methoxypiperidine-4-carboxamide
CID 119708895

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 4-(2,3-dimethoxyphenyl)piperidine-4-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 4-(2,3-dimethoxyphenyl)piperidine-4-carboxylate (CID 57201917) is (2,2,2-trifluoroacetyl) 4-(2,3-dimethoxyphenyl)piperidine-4-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 4-(2,3-dimethoxyphenyl)piperidine-4-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 4-(2,3-dimethoxyphenyl)piperidine-4-carboxylate is COc1cccc(C2(C(=O)OC(=O)C(F)(F)F)CCNCC2)c1OC.
What is the InChIKey of (2,2,2-trifluoroacetyl) 4-(2,3-dimethoxyphenyl)piperidine-4-carboxylate?
The InChIKey is DQGGRSFTQNSSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO5/c1-23-11-5-3-4-10(12(11)24-2)15(6-8-20-9-7-15)13(21)25-14(22)16(17,18)19/h3-5,20H,6-9H2,1-2H3.
What are the key properties of (2,2,2-trifluoroacetyl) 4-(2,3-dimethoxyphenyl)piperidine-4-carboxylate?
(2,2,2-trifluoroacetyl) 4-(2,3-dimethoxyphenyl)piperidine-4-carboxylate has a molecular weight of 361.32 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 4-(2,3-dimethoxyphenyl)piperidine-4-carboxylate is sourced from PubChem (CID 57201917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).