tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate

C15H30N2O3 — CID 60730983

IUPACtert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate
SMILESCCCCCC(C)NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O3/c1-7-8-9-10-11(2)16-13(18)12(3)17-14(19)20-15(4,5)6/h11-12H,7-10H2,1-6H3,(H,16,18)(H,17,19)
InChIKeyXUBNGRFBQRBHLT-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.98
Rot. Bonds7

About tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 60730983) has the molecular formula C15H30N2O3 and a molecular weight of 286.42 g/mol. Its IUPAC name is tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate
PubChem CID60730983
Molecular FormulaC15H30N2O3
Molecular Weight286.42 g/mol
Exact Mass286.23
IUPAC Nametert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate
SMILESCCCCCC(C)NC(=O)C(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H30N2O3/c1-7-8-9-10-11(2)16-13(18)12(3)17-14(19)20-15(4,5)6/h11-12H,7-10H2,1-6H3,(H,16,18)(H,17,19)
InChIKeyXUBNGRFBQRBHLT-UHFFFAOYSA-N
XLogP2.98
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(2R)-heptan-2-yl]carbamate
CID 25171533
tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
tert-butyl N-[1-(hexan-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62201361
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 10913206
tert-butyl N-decan-5-ylcarbamate
CID 174754300
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]decyl]carbamate
CID 151817419
tert-butyl N-(1-aminoundecyl)carbamate
CID 170534301
tert-butyl N-[(2S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-1-oxopropan-2-yl]carbamate
CID 101469112
tert-butyl N-[(2R)-1-hydroxyoctadecan-2-yl]carbamate
CID 101217988
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 175909606
tert-butyl N-[1-oxo-1-(2-oxopropylamino)propan-2-yl]carbamate
CID 57313950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate (CID 60730983) is tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate is CCCCCC(C)NC(=O)C(C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is XUBNGRFBQRBHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3/c1-7-8-9-10-11(2)16-13(18)12(3)17-14(19)20-15(4,5)6/h11-12H,7-10H2,1-6H3,(H,16,18)(H,17,19).
What are the key properties of tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 286.42 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(heptan-2-ylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 60730983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).