[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate

C13H20F3NO3 — CID 42335800

IUPAC[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)NC(=O)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-7(2)9-5-4-8(3)6-10(9)20-12(19)17-11(18)13(14,15)16/h7-10H,4-6H2,1-3H3,(H,17,18,19)/t8-,9-,10-/m0/s1
InChIKeyYBGMLLFVNLUNHN-GUBZILKMSA-N
MW295.30 g/mol
LogP3.26
Rot. Bonds2

About [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate

[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate (PubChem CID 42335800) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate.

Molecular Properties

Compound Name[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate
PubChem CID42335800
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate
SMILESCC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)NC(=O)C(F)(F)F
InChIInChI=1S/C13H20F3NO3/c1-7(2)9-5-4-8(3)6-10(9)20-12(19)17-11(18)13(14,15)16/h7-10H,4-6H2,1-3H3,(H,17,18,19)/t8-,9-,10-/m0/s1
InChIKeyYBGMLLFVNLUNHN-GUBZILKMSA-N
XLogP3.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate with MolForge

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) N-carbamoylcarbamate
CID 121007431
[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate
CID 26791163
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-2-(methylamino)propanoate
CID 62822105
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-ethylcarbamate
CID 92975131
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate
CID 172643840
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2-hydroxyethyl)carbamate
CID 46893858
[(2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-cyclohexylcarbamate
CID 54670369
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate?
The IUPAC name of [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate (CID 42335800) is [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate.
What is the SMILES notation for [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate?
The canonical SMILES for [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate is CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)NC(=O)C(F)(F)F.
What is the InChIKey of [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate?
The InChIKey is YBGMLLFVNLUNHN-GUBZILKMSA-N. The full InChI is InChI=1S/C13H20F3NO3/c1-7(2)9-5-4-8(3)6-10(9)20-12(19)17-11(18)13(14,15)16/h7-10H,4-6H2,1-3H3,(H,17,18,19)/t8-,9-,10-/m0/s1.
What are the key properties of [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate?
[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate has a molecular weight of 295.30 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] N-(2,2,2-trifluoroacetyl)carbamate is sourced from PubChem (CID 42335800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).