[5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid

C17H24N2O6 — CID 69014681

IUPAC[5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
SMILESCOC1(OC)CCC(NC(=O)OCc2ccccc2)C(NC(=O)O)C1
InChIInChI=1S/C17H24N2O6/c1-23-17(24-2)9-8-13(14(10-17)18-15(20)21)19-16(22)25-11-12-6-4-3-5-7-12/h3-7,13-14,18H,8-11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyCMCUGJARWSEGMS-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.09
Rot. Bonds6

About [5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid

[5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid (PubChem CID 69014681) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is [5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
PubChem CID69014681
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name[5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
SMILESCOC1(OC)CCC(NC(=O)OCc2ccccc2)C(NC(=O)O)C1
InChIInChI=1S/C17H24N2O6/c1-23-17(24-2)9-8-13(14(10-17)18-15(20)21)19-16(22)25-11-12-6-4-3-5-7-12/h3-7,13-14,18H,8-11H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyCMCUGJARWSEGMS-UHFFFAOYSA-N
XLogP2.09
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(7R,8S)-7-(methylamino)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 58208830
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 58259539
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
benzyl N-[(1S,2S)-5,5-difluoro-2-hydroxycyclohexyl]carbamate
CID 169260932
methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate
CID 21307022
benzyl N-(2,2,6,6-tetramethylpiperidin-4-yl)carbamate;hydrochloride
CID 153383254
benzyl N-[(1S)-2-(methoxymethyl)cyclohexyl]carbamate
CID 174499936
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
benzyl N-[(1S,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 70892702
benzyl N-[(1S,2R)-4-hydroxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 58822147
benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 68602701

Frequently Asked Questions

What is the IUPAC name of [5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid?
The IUPAC name of [5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid (CID 69014681) is [5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid.
What is the SMILES notation for [5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid?
The canonical SMILES for [5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid is COC1(OC)CCC(NC(=O)OCc2ccccc2)C(NC(=O)O)C1.
What is the InChIKey of [5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid?
The InChIKey is CMCUGJARWSEGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-23-17(24-2)9-8-13(14(10-17)18-15(20)21)19-16(22)25-11-12-6-4-3-5-7-12/h3-7,13-14,18H,8-11H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of [5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid?
[5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid has a molecular weight of 352.39 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dimethoxy-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid is sourced from PubChem (CID 69014681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).