tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]carbamate

C13H25N3O3 — CID 76898062

IUPACtert-butyl N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]carbamate
SMILESCC1CCC(NC(=O)OC(C)(C)C)(C(N)=NO)CC1
InChIInChI=1S/C13H25N3O3/c1-9-5-7-13(8-6-9,10(14)16-18)15-11(17)19-12(2,3)4/h9,18H,5-8H2,1-4H3,(H2,14,16)(H,15,17)
InChIKeyMMBRKQPMUGJKCK-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.21
Rot. Bonds2

About tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]carbamate

tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]carbamate (PubChem CID 76898062) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]carbamate
PubChem CID76898062
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Nametert-butyl N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]carbamate
SMILESCC1CCC(NC(=O)OC(C)(C)C)(C(N)=NO)CC1
InChIInChI=1S/C13H25N3O3/c1-9-5-7-13(8-6-9,10(14)16-18)15-11(17)19-12(2,3)4/h9,18H,5-8H2,1-4H3,(H2,14,16)(H,15,17)
InChIKeyMMBRKQPMUGJKCK-UHFFFAOYSA-N
XLogP2.21
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(Z)-N'-hydroxycarbamimidoyl]-4-methylcyclohexyl]butanamide
CID 61132988
N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]-2,2-dimethylcyclopentane-1-carboxamide
CID 107182737
tert-butyl N-(1-carbamothioylcyclopropyl)carbamate
CID 58431174
ethyl N-[[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]sulfamoyl]carbamate
CID 104929320
tert-butyl N-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]cyclohexyl]carbamate
CID 174499135
trans-benzyl (1S,3R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 15431586
cis-(1R,3R)-3-methoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 124634003
tert-butyl N-[(1R,2R)-1-carbamoyl-2-methylcyclohexyl]carbamate
CID 95903186
tert-butyl N-(1-carbamoyl-2-methylcyclohexyl)carbamate
CID 86778100
tert-butyl N-[1-(1-hydroxyethenyl)cyclopropyl]carbamate
CID 70266871
trans-ethyl (1S,3R)-3-iodo-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 101222822
3-chloro-N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]pyridine-4-carboxamide
CID 77135272

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]carbamate (CID 76898062) is tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]carbamate is CC1CCC(NC(=O)OC(C)(C)C)(C(N)=NO)CC1.
What is the InChIKey of tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]carbamate?
The InChIKey is MMBRKQPMUGJKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-9-5-7-13(8-6-9,10(14)16-18)15-11(17)19-12(2,3)4/h9,18H,5-8H2,1-4H3,(H2,14,16)(H,15,17).
What are the key properties of tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]carbamate?
tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]carbamate has a molecular weight of 271.36 g/mol, XLogP of 2.21, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(N'-hydroxycarbamimidoyl)-4-methylcyclohexyl]carbamate is sourced from PubChem (CID 76898062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).