tert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate

C12H21N3O2 — CID 102730571

IUPACtert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(C#N)NC1CC1
InChIInChI=1S/C12H21N3O2/c1-8(10(7-13)15-9-5-6-9)14-11(16)17-12(2,3)4/h8-10,15H,5-6H2,1-4H3,(H,14,16)
InChIKeyNDGCRTNLFCGMCA-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.54
Rot. Bonds4

About tert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate

tert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate (PubChem CID 102730571) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is tert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate
PubChem CID102730571
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nametert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C(C#N)NC1CC1
InChIInChI=1S/C12H21N3O2/c1-8(10(7-13)15-9-5-6-9)14-11(16)17-12(2,3)4/h8-10,15H,5-6H2,1-4H3,(H,14,16)
InChIKeyNDGCRTNLFCGMCA-UHFFFAOYSA-N
XLogP1.54
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-cyano-1-(methylamino)propan-2-yl]carbamate
CID 102730560
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CID 545704
tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate
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tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
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tert-butyl (2S)-2-(cyclobutylamino)propanoate
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tert-butyl 2-(cyclobutylamino)propanoate
CID 66339057
tert-butyl N-[1-cyano-1-(3-methylanilino)propan-2-yl]carbamate
CID 102730592
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
tert-butyl N-[1-(3-bromoanilino)-1-cyanopropan-2-yl]carbamate
CID 102730601
tert-butyl N-[(2S)-1-(cyclopropylamino)propan-2-yl]carbamate;hydrochloride
CID 68943833
tert-butyl N-[1-(3-azabicyclo[3.2.0]heptan-3-yl)-1-oxopropan-2-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate (CID 102730571) is tert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate is CC(NC(=O)OC(C)(C)C)C(C#N)NC1CC1.
What is the InChIKey of tert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate?
The InChIKey is NDGCRTNLFCGMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8(10(7-13)15-9-5-6-9)14-11(16)17-12(2,3)4/h8-10,15H,5-6H2,1-4H3,(H,14,16).
What are the key properties of tert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate?
tert-butyl N-[1-cyano-1-(cyclopropylamino)propan-2-yl]carbamate has a molecular weight of 239.32 g/mol, XLogP of 1.54, 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-cyano-1-(cyclopropylamino)propan-2-yl]carbamate is sourced from PubChem (CID 102730571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).