[(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid

C12H21F3N2O2 — CID 68704316

IUPAC[(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid
SMILESN[C@@H](CC1CCCCC1)CN(CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H21F3N2O2/c13-12(14,15)8-17(11(18)19)7-10(16)6-9-4-2-1-3-5-9/h9-10H,1-8,16H2,(H,18,19)/t10-/m0/s1
InChIKeyUPZUREVDABPQDU-JTQLQIEISA-N
MW282.31 g/mol
LogP2.83
Rot. Bonds5

About [(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid

[(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid (PubChem CID 68704316) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is [(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid.

Molecular Properties

Compound Name[(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid
PubChem CID68704316
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name[(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid
SMILESN[C@@H](CC1CCCCC1)CN(CC(F)(F)F)C(=O)O
InChIInChI=1S/C12H21F3N2O2/c13-12(14,15)8-17(11(18)19)7-10(16)6-9-4-2-1-3-5-9/h9-10H,1-8,16H2,(H,18,19)/t10-/m0/s1
InChIKeyUPZUREVDABPQDU-JTQLQIEISA-N
XLogP2.83
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,6S)-6-amino-2,2-difluorocyclohexyl]-tert-butylcarbamic acid
CID 67122906
[(1R,2R)-2-amino-3,3-difluorocyclohexyl]-tert-butylcarbamic acid
CID 67122911
[(1S,2R)-2-amino-3,3-difluorocyclohexyl]-tert-butylcarbamic acid
CID 67122972
tert-butyl-[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 67190892
[(3S)-3-cyclohexyl-4,4-dimethyl-1-(2,2,2-trifluoroethylamino)pentan-2-yl]carbamic acid
CID 67190894
[2-Amino-3-(1-fluorocyclohexyl)propyl]-methylcarbamic acid
CID 67191458
[(2S)-1-cyclohexyl-3-(2,2,2-trifluoroethylamino)propan-2-yl]carbamic acid
CID 67192037
[1-(4,4-Difluorocyclohexyl)-3-(methylamino)propan-2-yl]carbamic acid
CID 67194776
[(1R)-2-amino-3,3-difluorocyclohexyl]-tert-butylcarbamic acid
CID 67350151
[(1R,2S)-2-amino-3,3-difluorocyclohexyl]-tert-butylcarbamic acid
CID 67351759
[(2R)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid
CID 68704318
[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-(2,2,2-trifluoroethyl)carbamic acid
CID 68706543

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid?
The IUPAC name of [(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid (CID 68704316) is [(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid.
What is the SMILES notation for [(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid?
The canonical SMILES for [(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid is N[C@@H](CC1CCCCC1)CN(CC(F)(F)F)C(=O)O.
What is the InChIKey of [(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid?
The InChIKey is UPZUREVDABPQDU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21F3N2O2/c13-12(14,15)8-17(11(18)19)7-10(16)6-9-4-2-1-3-5-9/h9-10H,1-8,16H2,(H,18,19)/t10-/m0/s1.
What are the key properties of [(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid?
[(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid has a molecular weight of 282.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-cyclohexylpropyl]-(2,2,2-trifluoroethyl)carbamic acid is sourced from PubChem (CID 68704316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).