tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate

C21H26N2O4 — CID 86278065

IUPACtert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate
SMILESCc1ccc([C@@H](NC(=O)OC(C)(C)C)[C@H](c2ccc(C)cc2)[N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O4/c1-14-6-10-16(11-7-14)18(22-20(24)27-21(3,4)5)19(23(25)26)17-12-8-15(2)9-13-17/h6-13,18-19H,1-5H3,(H,22,24)/t18-,19+/m1/s1
InChIKeyRRXYXOAOMFADLL-MOPGFXCFSA-N
MW370.45 g/mol
LogP4.89
Rot. Bonds5

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

tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate (PubChem CID 86278065) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate
PubChem CID86278065
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nametert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate
SMILESCc1ccc([C@@H](NC(=O)OC(C)(C)C)[C@H](c2ccc(C)cc2)[N+](=O)[O-])cc1
InChIInChI=1S/C21H26N2O4/c1-14-6-10-16(11-7-14)18(22-20(24)27-21(3,4)5)19(23(25)26)17-12-8-15(2)9-13-17/h6-13,18-19H,1-5H3,(H,22,24)/t18-,19+/m1/s1
InChIKeyRRXYXOAOMFADLL-MOPGFXCFSA-N
XLogP4.89
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.89
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-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]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,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate
CID 102396655
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-nitroethyl]carbamate
CID 72724247
tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate
CID 135055962
tert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate
CID 118548099
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
CID 46201420
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate
CID 122372767
tert-butyl N-[(1S)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate
CID 146162209
tert-butyl N-[(1R)-2-bromo-1-(4-chlorophenyl)-2-nitroethyl]carbamate
CID 46848459
tert-butyl N-[methoxy-(4-methylphenyl)methyl]carbamate
CID 42600656
tert-butyl N-[(1R,2S)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]carbamate
CID 126713923
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate (CID 86278065) is tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate is Cc1ccc([C@@H](NC(=O)OC(C)(C)C)[C@H](c2ccc(C)cc2)[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate?
The InChIKey is RRXYXOAOMFADLL-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14-6-10-16(11-7-14)18(22-20(24)27-21(3,4)5)19(23(25)26)17-12-8-15(2)9-13-17/h6-13,18-19H,1-5H3,(H,22,24)/t18-,19+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate?
tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate has a molecular weight of 370.45 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate is sourced from PubChem (CID 86278065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).