tert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate

C8H15ClN2O3 — CID 91562701

IUPACtert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(Cl)N=O
InChIInChI=1S/C8H15ClN2O3/c1-5(6(9)11-13)10-7(12)14-8(2,3)4/h5-6H,1-4H3,(H,10,12)/t5-,6?/m1/s1
InChIKeyWOKMOJHNKDFHLL-LWOQYNTDSA-N
MW222.67 g/mol
LogP2.23
Rot. Bonds3

About tert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate (PubChem CID 91562701) has the molecular formula C8H15ClN2O3 and a molecular weight of 222.67 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate
PubChem CID91562701
Molecular FormulaC8H15ClN2O3
Molecular Weight222.67 g/mol
Exact Mass222.08
IUPAC Nametert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)C(Cl)N=O
InChIInChI=1S/C8H15ClN2O3/c1-5(6(9)11-13)10-7(12)14-8(2,3)4/h5-6H,1-4H3,(H,10,12)/t5-,6?/m1/s1
InChIKeyWOKMOJHNKDFHLL-LWOQYNTDSA-N
XLogP2.23
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
tert-butyl N-[(2R,3S)-3,4-dimethylpentan-2-yl]carbamate
CID 174039144
(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87381369
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122505376
tert-butyl N-[(2S,3S)-4-amino-3-methyl-4-oxobutan-2-yl]carbamate
CID 130935417
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 71435357
tert-butyl N-[3-(butan-2-ylamino)butan-2-yl]carbamate
CID 130573926
tert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate
CID 175914357
tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate
CID 91269741
(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 89219629
methyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 76779344

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate (CID 91562701) is tert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)C(Cl)N=O.
What is the InChIKey of tert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate?
The InChIKey is WOKMOJHNKDFHLL-LWOQYNTDSA-N. The full InChI is InChI=1S/C8H15ClN2O3/c1-5(6(9)11-13)10-7(12)14-8(2,3)4/h5-6H,1-4H3,(H,10,12)/t5-,6?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate has a molecular weight of 222.67 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-chloro-1-nitrosopropan-2-yl]carbamate is sourced from PubChem (CID 91562701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).