tert-butyl N-(2-cyanopropan-2-ylamino)carbamate

C9H17N3O2 — CID 45091909

IUPACtert-butyl N-(2-cyanopropan-2-ylamino)carbamate
SMILESCC(C)(C#N)NNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17N3O2/c1-8(2,3)14-7(13)11-12-9(4,5)6-10/h12H,1-5H3,(H,11,13)
InChIKeyXAMXPYWBUNXRRS-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds2

About tert-butyl N-(2-cyanopropan-2-ylamino)carbamate

tert-butyl N-(2-cyanopropan-2-ylamino)carbamate (PubChem CID 45091909) has the molecular formula C9H17N3O2 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl N-(2-cyanopropan-2-ylamino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-cyanopropan-2-ylamino)carbamate
PubChem CID45091909
Molecular FormulaC9H17N3O2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC Nametert-butyl N-(2-cyanopropan-2-ylamino)carbamate
SMILESCC(C)(C#N)NNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17N3O2/c1-8(2,3)14-7(13)11-12-9(4,5)6-10/h12H,1-5H3,(H,11,13)
InChIKeyXAMXPYWBUNXRRS-UHFFFAOYSA-N
XLogP1.32
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(bromoamino)carbamate
CID 91402746
tert-butyl N-(3-cyanopentan-3-yl)carbamate
CID 47002795
tert-butyl N-[[3,3,3-trideuterio-2-methyl-2-(trideuteriomethyl)propanoyl]amino]carbamate
CID 156696624
(3R)-3-cyano-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 10966249
tert-butyl N-(prop-2-enylamino)carbamate
CID 11240753
tert-butyl N-(3-cyano-1,5-dimethoxypentan-3-yl)carbamate
CID 90052280
tert-butyl N-(1-phenylethenylamino)carbamate
CID 2692506
tert-butyl N-methylcarbamate;ethane
CID 142957488
tert-butyl N-bromocarbamate
CID 19029934
methyl N-(tert-butylamino)carbamate
CID 20626707
tert-butyl N-[2-(2-cyanopropan-2-ylamino)-2-oxo-1-phenylethyl]carbamate
CID 110605601
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyanopropan-2-ylamino)carbamate?
The IUPAC name of tert-butyl N-(2-cyanopropan-2-ylamino)carbamate (CID 45091909) is tert-butyl N-(2-cyanopropan-2-ylamino)carbamate.
What is the SMILES notation for tert-butyl N-(2-cyanopropan-2-ylamino)carbamate?
The canonical SMILES for tert-butyl N-(2-cyanopropan-2-ylamino)carbamate is CC(C)(C#N)NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-cyanopropan-2-ylamino)carbamate?
The InChIKey is XAMXPYWBUNXRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O2/c1-8(2,3)14-7(13)11-12-9(4,5)6-10/h12H,1-5H3,(H,11,13).
What are the key properties of tert-butyl N-(2-cyanopropan-2-ylamino)carbamate?
tert-butyl N-(2-cyanopropan-2-ylamino)carbamate has a molecular weight of 199.25 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyanopropan-2-ylamino)carbamate is sourced from PubChem (CID 45091909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).