(1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C16H16F3NO3 — CID 18557826

IUPAC(1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)10-2-1-3-11(7-10)20-14(21)12-8-4-5-9(6-8)13(12)15(22)23/h1-3,7-9,12-13H,4-6H2,(H,20,21)(H,22,23)/t8-,9-,12+,13-/m0/s1
InChIKeyCRMUIDPISMTSGA-NGERZBJRSA-N
MW327.30 g/mol
LogP3.39
Rot. Bonds3

About (1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 18557826) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is (1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID18557826
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name(1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)10-2-1-3-11(7-10)20-14(21)12-8-4-5-9(6-8)13(12)15(22)23/h1-3,7-9,12-13H,4-6H2,(H,20,21)(H,22,23)/t8-,9-,12+,13-/m0/s1
InChIKeyCRMUIDPISMTSGA-NGERZBJRSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1S,2S,4S,5S)-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 6922380
3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2829240
(1S,2R,3S,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 11922432
(1S,2S,3S,4R)-3-(phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 1216637
3-[(3-chlorophenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17386945
2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 53270434
1-N,4-N-bis[3-(trifluoromethyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17197875
N-[3-(trifluoromethyl)phenyl]bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 2856990
3-[(3-fluorophenyl)carbamoyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 17379130
(1R,2S,3R,4R)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99719670
(1S,2R,3S,4S)-3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51021594
(1S,2R,3S,4S)-3-(naphthalen-2-ylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 100821052

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 18557826) is (1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(Nc1cccc(C(F)(F)F)c1)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CRMUIDPISMTSGA-NGERZBJRSA-N. The full InChI is InChI=1S/C16H16F3NO3/c17-16(18,19)10-2-1-3-11(7-10)20-14(21)12-8-4-5-9(6-8)13(12)15(22)23/h1-3,7-9,12-13H,4-6H2,(H,20,21)(H,22,23)/t8-,9-,12+,13-/m0/s1.
What are the key properties of (1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 327.30 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 18557826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).