tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate

C17H27N3O3 — CID 140895251

IUPACtert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NC2(C#N)CC2)CCCCCC1
InChIInChI=1S/C17H27N3O3/c1-15(2,3)23-14(22)20-17(8-6-4-5-7-9-17)13(21)19-16(12-18)10-11-16/h4-11H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyAFUBJHCQIVRAQI-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.78
Rot. Bonds3

About tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate

tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate (PubChem CID 140895251) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate
PubChem CID140895251
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(C(=O)NC2(C#N)CC2)CCCCCC1
InChIInChI=1S/C17H27N3O3/c1-15(2,3)23-14(22)20-17(8-6-4-5-7-9-17)13(21)19-16(12-18)10-11-16/h4-11H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyAFUBJHCQIVRAQI-UHFFFAOYSA-N
XLogP2.78
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexanecarbonyl]cyclohexyl]carbamate
CID 174499135
tert-butyl N-[1-[(1-benzyl-3-cyanopyrrolidin-3-yl)carbamoyl]cyclohexyl]carbamate
CID 69415751
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 136590338
tert-butyl N-[(1S,2R)-1-cyano-2-methylcyclohexyl]carbamate
CID 97416660
N-(1-cyanocyclooctyl)-2,2-dimethylpropanamide
CID 60968681
CID 123960665
CID 123960665
N-(1-cyanocyclopentyl)-2,2-dimethylpropanamide
CID 60704873
tert-butyl N-[1-[(1,4-dimethylpiperidin-4-yl)carbamoyl]cyclopropyl]carbamate
CID 134435769
tert-butyl N-(2-cyano-1,3-dihydroinden-2-yl)carbamate
CID 164650703
N-(1-cyanocyclopropyl)-2,2-dimethylpropanamide
CID 90305562
tert-butyl N-[1-(1-hydroxyethenyl)cyclopropyl]carbamate
CID 70266871

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate (CID 140895251) is tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)NC2(C#N)CC2)CCCCCC1.
What is the InChIKey of tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate?
The InChIKey is AFUBJHCQIVRAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-15(2,3)23-14(22)20-17(8-6-4-5-7-9-17)13(21)19-16(12-18)10-11-16/h4-11H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate?
tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate has a molecular weight of 321.42 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(1-cyanocyclopropyl)carbamoyl]cycloheptyl]carbamate is sourced from PubChem (CID 140895251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).