[(1S,3S)-3-carbamoylcyclohexyl] carbamate

C8H14N2O3 — CID 69109652

IUPAC[(1S,3S)-3-carbamoylcyclohexyl] carbamate
SMILESNC(=O)O[C@H]1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C8H14N2O3/c9-7(11)5-2-1-3-6(4-5)13-8(10)12/h5-6H,1-4H2,(H2,9,11)(H2,10,12)/t5-,6-/m0/s1
InChIKeyPMDKHKFUFIENKK-WDSKDSINSA-N
MW186.21 g/mol
LogP0.13
Rot. Bonds2

About [(1S,3S)-3-carbamoylcyclohexyl] carbamate

[(1S,3S)-3-carbamoylcyclohexyl] carbamate (PubChem CID 69109652) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(1S,3S)-3-carbamoylcyclohexyl] carbamate.

Molecular Properties

Compound Name[(1S,3S)-3-carbamoylcyclohexyl] carbamate
PubChem CID69109652
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name[(1S,3S)-3-carbamoylcyclohexyl] carbamate
SMILESNC(=O)O[C@H]1CCC[C@H](C(N)=O)C1
InChIInChI=1S/C8H14N2O3/c9-7(11)5-2-1-3-6(4-5)13-8(10)12/h5-6H,1-4H2,(H2,9,11)(H2,10,12)/t5-,6-/m0/s1
InChIKeyPMDKHKFUFIENKK-WDSKDSINSA-N
XLogP0.13
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3-fluorocyclohexyl) carbamate
CID 175956414
[(1R,3R)-3-aminocyclopentyl] carbamate
CID 154024517
[(3S)-3-aminocyclopentyl] carbamate
CID 175196107
[(1S,3R)-3-fluorocyclopentyl] carbamate
CID 175108373
[(1S,3S)-3-carbamoylcyclohexyl]carbamic acid
CID 68629698
cis-(1R,3S)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 90020228
cis-(1S,3R)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 130860648
trans-(1R,3R)-3-cyanocyclohexane-1-carboxamide
CID 89420960
cyclooctyl cyclooctanecarboxylate
CID 57160377
(3-hydroxycyclobutyl) carbamate;hydrochloride
CID 175125432
(3-iodocyclobutyl) carbamate
CID 175447577
[3-(2-hydroxyethyl)cyclobutyl] carbamate
CID 175068010

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-carbamoylcyclohexyl] carbamate?
The IUPAC name of [(1S,3S)-3-carbamoylcyclohexyl] carbamate (CID 69109652) is [(1S,3S)-3-carbamoylcyclohexyl] carbamate.
What is the SMILES notation for [(1S,3S)-3-carbamoylcyclohexyl] carbamate?
The canonical SMILES for [(1S,3S)-3-carbamoylcyclohexyl] carbamate is NC(=O)O[C@H]1CCC[C@H](C(N)=O)C1.
What is the InChIKey of [(1S,3S)-3-carbamoylcyclohexyl] carbamate?
The InChIKey is PMDKHKFUFIENKK-WDSKDSINSA-N. The full InChI is InChI=1S/C8H14N2O3/c9-7(11)5-2-1-3-6(4-5)13-8(10)12/h5-6H,1-4H2,(H2,9,11)(H2,10,12)/t5-,6-/m0/s1.
What are the key properties of [(1S,3S)-3-carbamoylcyclohexyl] carbamate?
[(1S,3S)-3-carbamoylcyclohexyl] carbamate has a molecular weight of 186.21 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-carbamoylcyclohexyl] carbamate is sourced from PubChem (CID 69109652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).