tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate

C15H22N2O4 — CID 135055962

IUPACtert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate
SMILESCc1ccc([C@H](NC(=O)OC(C)(C)C)[C@H](C)[N+](=O)[O-])cc1
InChIInChI=1S/C15H22N2O4/c1-10-6-8-12(9-7-10)13(11(2)17(19)20)16-14(18)21-15(3,4)5/h6-9,11,13H,1-5H3,(H,16,18)/t11-,13+/m0/s1
InChIKeyJYCOFQQORURYOU-WCQYABFASA-N
MW294.35 g/mol
LogP3.23
Rot. Bonds4

About tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate

tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate (PubChem CID 135055962) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate
PubChem CID135055962
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nametert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate
SMILESCc1ccc([C@H](NC(=O)OC(C)(C)C)[C@H](C)[N+](=O)[O-])cc1
InChIInChI=1S/C15H22N2O4/c1-10-6-8-12(9-7-10)13(11(2)17(19)20)16-14(18)21-15(3,4)5/h6-9,11,13H,1-5H3,(H,16,18)/t11-,13+/m0/s1
InChIKeyJYCOFQQORURYOU-WCQYABFASA-N
XLogP3.23
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]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-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
CID 46201420
tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate
CID 86278065
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
tert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate
CID 102396655
tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate
CID 46201421
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-nitroethyl]carbamate
CID 72724247
tert-butyl N-[(1S)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate
CID 146162209
tert-butyl N-[(1S,2R)-1-(2-chlorophenyl)-2-nitropropyl]carbamate
CID 101454592
tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate
CID 46848459
tert-butyl N-[(1R,2S)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]carbamate
CID 126713923
tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate
CID 42600656
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate (CID 135055962) is tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate is Cc1ccc([C@H](NC(=O)OC(C)(C)C)[C@H](C)[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate?
The InChIKey is JYCOFQQORURYOU-WCQYABFASA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10-6-8-12(9-7-10)13(11(2)17(19)20)16-14(18)21-15(3,4)5/h6-9,11,13H,1-5H3,(H,16,18)/t11-,13+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate?
tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate has a molecular weight of 294.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate is sourced from PubChem (CID 135055962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).