[(2S)-1-(4-oxocyclohexyl)propan-2-yl] carbamate

C10H17NO3 — CID 171404592

IUPAC[(2S)-1-(4-oxocyclohexyl)propan-2-yl] carbamate
SMILESC[C@@H](CC1CCC(=O)CC1)OC(N)=O
InChIInChI=1S/C10H17NO3/c1-7(14-10(11)13)6-8-2-4-9(12)5-3-8/h7-8H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1
InChIKeyZDMNWVFHEIKXRM-ZETCQYMHSA-N
MW199.25 g/mol
LogP1.62
Rot. Bonds3

About [(2S)-1-(4-oxocyclohexyl)propan-2-yl] carbamate

[(2S)-1-(4-oxocyclohexyl)propan-2-yl] carbamate (PubChem CID 171404592) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is [(2S)-1-(4-oxocyclohexyl)propan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-(4-oxocyclohexyl)propan-2-yl] carbamate
PubChem CID171404592
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name[(2S)-1-(4-oxocyclohexyl)propan-2-yl] carbamate
SMILESC[C@@H](CC1CCC(=O)CC1)OC(N)=O
InChIInChI=1S/C10H17NO3/c1-7(14-10(11)13)6-8-2-4-9(12)5-3-8/h7-8H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1
InChIKeyZDMNWVFHEIKXRM-ZETCQYMHSA-N
XLogP1.62
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-oxocyclohexyl)propan-2-yl] carbamate?
The IUPAC name of [(2S)-1-(4-oxocyclohexyl)propan-2-yl] carbamate (CID 171404592) is [(2S)-1-(4-oxocyclohexyl)propan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-(4-oxocyclohexyl)propan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-(4-oxocyclohexyl)propan-2-yl] carbamate is C[C@@H](CC1CCC(=O)CC1)OC(N)=O.
What is the InChIKey of [(2S)-1-(4-oxocyclohexyl)propan-2-yl] carbamate?
The InChIKey is ZDMNWVFHEIKXRM-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17NO3/c1-7(14-10(11)13)6-8-2-4-9(12)5-3-8/h7-8H,2-6H2,1H3,(H2,11,13)/t7-/m0/s1.
What are the key properties of [(2S)-1-(4-oxocyclohexyl)propan-2-yl] carbamate?
[(2S)-1-(4-oxocyclohexyl)propan-2-yl] carbamate has a molecular weight of 199.25 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-oxocyclohexyl)propan-2-yl] carbamate is sourced from PubChem (CID 171404592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).