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

C16H20FNO3 — CID 108755751

IUPACtrans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(Cc1ccc(F)cc1)NC[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C16H20FNO3/c17-13-7-5-11(6-8-13)9-15(19)18-10-12-3-1-2-4-14(12)16(20)21/h5-8,12,14H,1-4,9-10H2,(H,18,19)(H,20,21)/t12-,14-/m0/s1
InChIKeyBQFRDCJLNARQCM-JSGCOSHPSA-N
MW293.34 g/mol
LogP2.38
Rot. Bonds5

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

trans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 108755751) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID108755751
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Nametrans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(Cc1ccc(F)cc1)NC[C@@H]1CCCC[C@@H]1C(=O)O
InChIInChI=1S/C16H20FNO3/c17-13-7-5-11(6-8-13)9-15(19)18-10-12-3-1-2-4-14(12)16(20)21/h5-8,12,14H,1-4,9-10H2,(H,18,19)(H,20,21)/t12-,14-/m0/s1
InChIKeyBQFRDCJLNARQCM-JSGCOSHPSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2R)-2-[[2-(4-fluorophenyl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 97161392
N-(cyclohexylmethyl)-2-(4-fluorophenyl)acetamide
CID 83278373
N-(cyclobutylmethyl)-2-(4-fluorophenyl)acetamide
CID 94168873
2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2933604
cis-(1R,2S)-2-[(4-fluorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 887867
2-[[(5-fluoropyridine-3-carbonyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 104785629
N-[(3-ethylpiperidin-2-yl)methyl]-2-(4-fluorophenyl)acetamide
CID 82734161
2-[[(2,3,4-trifluorobenzoyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 79757270
methyl 2-[[[2-(4-acetamidophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylate
CID 108745294
2-[[(2-chloro-5-fluorophenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 102616862
trans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 108755885
N-[(2-bromocyclohexyl)methyl]-2-phenylacetamide
CID 113275097

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 108755751) is trans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(Cc1ccc(F)cc1)NC[C@@H]1CCCC[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is BQFRDCJLNARQCM-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H20FNO3/c17-13-7-5-11(6-8-13)9-15(19)18-10-12-3-1-2-4-14(12)16(20)21/h5-8,12,14H,1-4,9-10H2,(H,18,19)(H,20,21)/t12-,14-/m0/s1.
What are the key properties of trans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid?
trans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 108755751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).