tert-butyl N-[1-[[(2-cyano-2-methylpropanoyl)amino]methyl]cycloheptyl]carbamate

C18H31N3O3 — CID 60545492

IUPACtert-butyl N-[1-[[(2-cyano-2-methylpropanoyl)amino]methyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)C(C)(C)C#N)CCCCCC1
InChIInChI=1S/C18H31N3O3/c1-16(2,3)24-15(23)21-18(10-8-6-7-9-11-18)13-20-14(22)17(4,5)12-19/h6-11,13H2,1-5H3,(H,20,22)(H,21,23)
InChIKeyRKQVHYVPYNGIQS-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl N-[1-[[(2-cyano-2-methylpropanoyl)amino]methyl]cycloheptyl]carbamate

tert-butyl N-[1-[[(2-cyano-2-methylpropanoyl)amino]methyl]cycloheptyl]carbamate (PubChem CID 60545492) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl N-[1-[[(2-cyano-2-methylpropanoyl)amino]methyl]cycloheptyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(2-cyano-2-methylpropanoyl)amino]methyl]cycloheptyl]carbamate
PubChem CID60545492
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Nametert-butyl N-[1-[[(2-cyano-2-methylpropanoyl)amino]methyl]cycloheptyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CNC(=O)C(C)(C)C#N)CCCCCC1
InChIInChI=1S/C18H31N3O3/c1-16(2,3)24-15(23)21-18(10-8-6-7-9-11-18)13-20-14(22)17(4,5)12-19/h6-11,13H2,1-5H3,(H,20,22)(H,21,23)
InChIKeyRKQVHYVPYNGIQS-UHFFFAOYSA-N
XLogP3.27
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[(prop-2-enoylamino)methyl]cyclohexyl]carbamate
CID 139520312
tert-butyl N-[1-[(2-methylsulfanylpropanoylamino)methyl]cycloheptyl]carbamate
CID 60545414
tert-butyl N-[1-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]cycloheptyl]carbamate
CID 87036408
tert-butyl N-[1-[[(2-cyclopentyloxyacetyl)amino]methyl]cycloheptyl]carbamate
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tert-butyl N-[1-[[(4-carbamoylbenzoyl)amino]methyl]cycloheptyl]carbamate
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tert-butyl N-(1-prop-2-enylcyclopentyl)carbamate
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tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate
CID 31862544
3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]propanoic acid
CID 56990247
tert-butyl N-[1-(3-hydroxypropyl)cyclohexyl]carbamate
CID 99988243
tert-butyl N-[1-(methylaminomethyl)cyclopropyl]carbamate
CID 10798106
tert-butyl N-[1-[[[2-(4-nitrophenyl)acetyl]amino]methyl]cycloheptyl]carbamate
CID 31862789
tert-butyl N-[1-(2-oxobut-3-enyl)cyclopentyl]carbamate
CID 165465025

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(2-cyano-2-methylpropanoyl)amino]methyl]cycloheptyl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(2-cyano-2-methylpropanoyl)amino]methyl]cycloheptyl]carbamate (CID 60545492) is tert-butyl N-[1-[[(2-cyano-2-methylpropanoyl)amino]methyl]cycloheptyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(2-cyano-2-methylpropanoyl)amino]methyl]cycloheptyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(2-cyano-2-methylpropanoyl)amino]methyl]cycloheptyl]carbamate is CC(C)(C)OC(=O)NC1(CNC(=O)C(C)(C)C#N)CCCCCC1.
What is the InChIKey of tert-butyl N-[1-[[(2-cyano-2-methylpropanoyl)amino]methyl]cycloheptyl]carbamate?
The InChIKey is RKQVHYVPYNGIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-16(2,3)24-15(23)21-18(10-8-6-7-9-11-18)13-20-14(22)17(4,5)12-19/h6-11,13H2,1-5H3,(H,20,22)(H,21,23).
What are the key properties of tert-butyl N-[1-[[(2-cyano-2-methylpropanoyl)amino]methyl]cycloheptyl]carbamate?
tert-butyl N-[1-[[(2-cyano-2-methylpropanoyl)amino]methyl]cycloheptyl]carbamate has a molecular weight of 337.46 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(2-cyano-2-methylpropanoyl)amino]methyl]cycloheptyl]carbamate is sourced from PubChem (CID 60545492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).