trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid

C16H20FNO3 — CID 124557491

IUPACtrans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccccc1F)C(=O)[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C16H20FNO3/c1-18(10-13-5-2-3-8-14(13)17)15(19)11-6-4-7-12(9-11)16(20)21/h2-3,5,8,11-12H,4,6-7,9-10H2,1H3,(H,20,21)/t11-,12-/m0/s1
InChIKeyJPTALXSWMFNRGR-RYUDHWBXSA-N
MW293.34 g/mol
LogP2.68
Rot. Bonds4

About trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 124557491) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID124557491
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Nametrans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESCN(Cc1ccccc1F)C(=O)[C@H]1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C16H20FNO3/c1-18(10-13-5-2-3-8-14(13)17)15(19)11-6-4-7-12(9-11)16(20)21/h2-3,5,8,11-12H,4,6-7,9-10H2,1H3,(H,20,21)/t11-,12-/m0/s1
InChIKeyJPTALXSWMFNRGR-RYUDHWBXSA-N
XLogP2.68
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide
CID 155919154
acetic acid;(1S,3R,4R)-4-amino-N-[(2-fluorophenyl)methyl]-3-hydroxy-N-methylcyclohexane-1-carboxamide
CID 155972271
2-amino-N-[(2-fluorophenyl)methyl]-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119682173
N-[(2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolane-3-carboxamide
CID 134012637
3-[(4-hydroxyphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 154832958
cis-(1R,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124778911
trans-(1S,3S)-3-[[(1R)-1-(2-fluorophenyl)ethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552997
N-[(2-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 42890905
(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
trans-(1S,3S)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552893
cis-(1S,3R)-3-[2-(2-fluorophenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 124552892
(3S)-1-[(4-chlorophenyl)methyl]-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 100777593

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 124557491) is trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid is CN(Cc1ccccc1F)C(=O)[C@H]1CCC[C@H](C(=O)O)C1.
What is the InChIKey of trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is JPTALXSWMFNRGR-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-18(10-13-5-2-3-8-14(13)17)15(19)11-6-4-7-12(9-11)16(20)21/h2-3,5,8,11-12H,4,6-7,9-10H2,1H3,(H,20,21)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 293.34 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[(2-fluorophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 124557491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).