tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate

C10H17N3O3 — CID 15283376

IUPACtert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIInChI=1S/C10H17N3O3/c1-7(8(14)12-6-5-11)13-9(15)16-10(2,3)4/h7H,6H2,1-4H3,(H,12,14)(H,13,15)/t7-/m0/s1
InChIKeyHNUXVDBAJYLTKP-ZETCQYMHSA-N
MW227.26 g/mol
LogP0.54
Rot. Bonds3

About tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 15283376) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
PubChem CID15283376
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Nametert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N
InChIInChI=1S/C10H17N3O3/c1-7(8(14)12-6-5-11)13-9(15)16-10(2,3)4/h7H,6H2,1-4H3,(H,12,14)(H,13,15)/t7-/m0/s1
InChIKeyHNUXVDBAJYLTKP-ZETCQYMHSA-N
XLogP0.54
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-3-methylbutyl]carbamate
CID 11492732
tert-butyl N-{[(cyanomethyl)carbamoyl]methyl}carbamate
CID 14060550
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]butyl]carbamate
CID 11514386
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]propyl]carbamate
CID 11550481
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]pentyl]carbamate
CID 11637576
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-methylpropyl]carbamate
CID 14774521
Boc-Ala-NH2
CID 7015295
2-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoic acid
CID 333461
tert-butyl N-[(1S,2R)-1-[(cyanomethyl)carbamoyl]-2-methylbutyl]carbamate
CID 23648531
N-(((2-Methyl-2-propanyl)oxy)carbonyl)-L-alanyl-L-alaninamide
CID 5497045
tert-Butyl 2-(methoxy(methyl)amino)-1-methyl-2-oxoethylcarbamate
CID 375613
tert-Butyl (1-amino-1-oxopropan-2-yl)carbamate
CID 545702

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate (CID 15283376) is tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC#N.
What is the InChIKey of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is HNUXVDBAJYLTKP-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-7(8(14)12-6-5-11)13-9(15)16-10(2,3)4/h7H,6H2,1-4H3,(H,12,14)(H,13,15)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 227.26 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(cyanomethylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 15283376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).