trans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid

C16H20FNO3 — CID 97161392

IUPACtrans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(Cc1ccc(F)cc1)N[C@@H]1CCCCC[C@H]1C(=O)O
InChIInChI=1S/C16H20FNO3/c17-12-8-6-11(7-9-12)10-15(19)18-14-5-3-1-2-4-13(14)16(20)21/h6-9,13-14H,1-5,10H2,(H,18,19)(H,20,21)/t13-,14-/m1/s1
InChIKeyDQYYBOFAIKYRPV-ZIAGYGMSSA-N
MW293.34 g/mol
LogP2.52
Rot. Bonds4

About trans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid

trans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 97161392) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
PubChem CID97161392
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Nametrans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
SMILESO=C(Cc1ccc(F)cc1)N[C@@H]1CCCCC[C@H]1C(=O)O
InChIInChI=1S/C16H20FNO3/c17-12-8-6-11(7-9-12)10-15(19)18-14-5-3-1-2-4-13(14)16(20)21/h6-9,13-14H,1-5,10H2,(H,18,19)(H,20,21)/t13-,14-/m1/s1
InChIKeyDQYYBOFAIKYRPV-ZIAGYGMSSA-N
XLogP2.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(3,4-difluorophenyl)acetyl]amino]cyclooctane-1-carboxylic acid
CID 120532973
trans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108755751
2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 64814124
cis-(1S,2R)-2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 136583590
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 8613028
2-phenyl-N-[(1S,2S)-2-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 1011315
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
2-[[2-(3-chlorophenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 64813756
2-[3-(4-methylphenyl)propanoylamino]cyclohexane-1-carboxylic acid
CID 64812086
N-(cyclohexylmethyl)-2-(4-fluorophenyl)acetamide
CID 83278373
2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]cyclohexane-1-carboxylic acid
CID 64812300

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid (CID 97161392) is trans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid is O=C(Cc1ccc(F)cc1)N[C@@H]1CCCCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is DQYYBOFAIKYRPV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H20FNO3/c17-12-8-6-11(7-9-12)10-15(19)18-14-5-3-1-2-4-13(14)16(20)21/h6-9,13-14H,1-5,10H2,(H,18,19)(H,20,21)/t13-,14-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid?
trans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 97161392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).