[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate

C12H21NO4 — CID 57097698

IUPAC[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate
SMILESCC(C)(C)OC(=O)NC1(OC=O)CCCCC1
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-12(16-9-14)7-5-4-6-8-12/h9H,4-8H2,1-3H3,(H,13,15)
InChIKeyMFINRCRVEQRZDO-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.34
Rot. Bonds3

About [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate

[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate (PubChem CID 57097698) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate.

Molecular Properties

Compound Name[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate
PubChem CID57097698
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate
SMILESCC(C)(C)OC(=O)NC1(OC=O)CCCCC1
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-12(16-9-14)7-5-4-6-8-12/h9H,4-8H2,1-3H3,(H,13,15)
InChIKeyMFINRCRVEQRZDO-UHFFFAOYSA-N
XLogP2.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclooctyl] formate
CID 135186594
[1-(2-methylpropoxycarbonylamino)cyclohexyl] formate
CID 57323212
tert-butyl N-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]cyclohexyl]carbamate
CID 174499135
[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[1.1.1]pentanyl] formate
CID 168724937
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
tert-butyl N-(1-propan-2-ylcyclopropyl)carbamate
CID 20811777
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]butanoic acid
CID 164663917
tert-butyl N-(1-prop-2-enylcyclopentyl)carbamate
CID 91758204
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
tert-butyl N-[1-[(prop-2-enoylamino)methyl]cyclohexyl]carbamate
CID 139520312
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]oxypyridine-2-carboxylate
CID 175501075
tert-butyl N-[1-(3-hydroxypropyl)cyclohexyl]carbamate
CID 99988243

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate?
The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate (CID 57097698) is [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate.
What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate?
The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate is CC(C)(C)OC(=O)NC1(OC=O)CCCCC1.
What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate?
The InChIKey is MFINRCRVEQRZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2,3)17-10(15)13-12(16-9-14)7-5-4-6-8-12/h9H,4-8H2,1-3H3,(H,13,15).
What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate?
[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate has a molecular weight of 243.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] formate is sourced from PubChem (CID 57097698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).