[(1S,3S)-3-carbamoylcyclohexyl]carbamic acid

C8H14N2O3 — CID 68629698

IUPAC[(1S,3S)-3-carbamoylcyclohexyl]carbamic acid
SMILESNC(=O)[C@H]1CCC[C@H](NC(=O)O)C1
InChIInChI=1S/C8H14N2O3/c9-7(11)5-2-1-3-6(4-5)10-8(12)13/h5-6,10H,1-4H2,(H2,9,11)(H,12,13)/t5-,6-/m0/s1
InChIKeyLBRAHBGPIPZWMU-WDSKDSINSA-N
MW186.21 g/mol
LogP0.30
Rot. Bonds2

About [(1S,3S)-3-carbamoylcyclohexyl]carbamic acid

[(1S,3S)-3-carbamoylcyclohexyl]carbamic acid (PubChem CID 68629698) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is [(1S,3S)-3-carbamoylcyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1S,3S)-3-carbamoylcyclohexyl]carbamic acid
PubChem CID68629698
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name[(1S,3S)-3-carbamoylcyclohexyl]carbamic acid
SMILESNC(=O)[C@H]1CCC[C@H](NC(=O)O)C1
InChIInChI=1S/C8H14N2O3/c9-7(11)5-2-1-3-6(4-5)10-8(12)13/h5-6,10H,1-4H2,(H2,9,11)(H,12,13)/t5-,6-/m0/s1
InChIKeyLBRAHBGPIPZWMU-WDSKDSINSA-N
XLogP0.30
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl N-[(1R,3S)-3-carbamoylcyclohexyl]carbamate
CID 71279992
3-(3,3,3-trifluoropropanoylamino)cyclohexane-1-carboxamide
CID 136527089
3-[(2-methoxyacetyl)amino]cyclohexane-1-carboxamide
CID 175888912
tert-butyl N-(3-carbamoylcyclohexyl)carbamate
CID 67324654
(3-methylcyclohexyl)carbamic acid
CID 67410451
3-(3-hydroxybutanoylamino)cyclohexane-1-carboxamide
CID 168729925
(5-aminocyclooctyl)carbamic acid
CID 89189209
3-(2-aminopentanoylamino)cyclohexane-1-carboxamide
CID 119309150
(2S,4S)-N-(3-carbamoylcyclohexyl)-2-methylpiperidine-4-carboxamide
CID 120628042
[(1R,3R)-3-hydroxycycloheptyl]carbamic acid
CID 89396193
[(1S,3R)-3-(hydroxymethyl)cyclohexyl]carbamic acid
CID 166709107
3-[[(2S)-2-amino-3-phenylpropanoyl]amino]cyclohexane-1-carboxamide;hydrochloride
CID 119309135

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-carbamoylcyclohexyl]carbamic acid?
The IUPAC name of [(1S,3S)-3-carbamoylcyclohexyl]carbamic acid (CID 68629698) is [(1S,3S)-3-carbamoylcyclohexyl]carbamic acid.
What is the SMILES notation for [(1S,3S)-3-carbamoylcyclohexyl]carbamic acid?
The canonical SMILES for [(1S,3S)-3-carbamoylcyclohexyl]carbamic acid is NC(=O)[C@H]1CCC[C@H](NC(=O)O)C1.
What is the InChIKey of [(1S,3S)-3-carbamoylcyclohexyl]carbamic acid?
The InChIKey is LBRAHBGPIPZWMU-WDSKDSINSA-N. The full InChI is InChI=1S/C8H14N2O3/c9-7(11)5-2-1-3-6(4-5)10-8(12)13/h5-6,10H,1-4H2,(H2,9,11)(H,12,13)/t5-,6-/m0/s1.
What are the key properties of [(1S,3S)-3-carbamoylcyclohexyl]carbamic acid?
[(1S,3S)-3-carbamoylcyclohexyl]carbamic acid has a molecular weight of 186.21 g/mol, XLogP of 0.30, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-carbamoylcyclohexyl]carbamic acid is sourced from PubChem (CID 68629698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).