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

C20H24N2O4 — CID 102396655

IUPACtert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate
SMILESCc1ccc([C@@H]([C@H](NC(=O)OC(C)(C)C)c2ccccc2)[N+](=O)[O-])cc1
InChIInChI=1S/C20H24N2O4/c1-14-10-12-16(13-11-14)18(22(24)25)17(15-8-6-5-7-9-15)21-19(23)26-20(2,3)4/h5-13,17-18H,1-4H3,(H,21,23)/t17-,18+/m1/s1
InChIKeyVUBPTMGBAJQZRZ-MSOLQXFVSA-N
MW356.42 g/mol
LogP4.58
Rot. Bonds5

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

tert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate (PubChem CID 102396655) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate
PubChem CID102396655
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nametert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate
SMILESCc1ccc([C@@H]([C@H](NC(=O)OC(C)(C)C)c2ccccc2)[N+](=O)[O-])cc1
InChIInChI=1S/C20H24N2O4/c1-14-10-12-16(13-11-14)18(22(24)25)17(15-8-6-5-7-9-15)21-19(23)26-20(2,3)4/h5-13,17-18H,1-4H3,(H,21,23)/t17-,18+/m1/s1
InChIKeyVUBPTMGBAJQZRZ-MSOLQXFVSA-N
XLogP4.58
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.58
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'}

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Related Compounds

tert-butyl N-[(1R,2S)-1,2-bis(4-methylphenyl)-2-nitroethyl]carbamate
CID 86278065
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-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
tert-butyl N-[1-(4-bromophenyl)-2-(4-chlorophenyl)-2-nitroethyl]carbamate
CID 118548099
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1R,2S)-2-(4-tert-butylphenyl)-1-naphthalen-1-yl-2-nitroethyl]carbamate
CID 122372767
dibenzyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102184281
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686
tert-butyl N-[(1R,2S)-2-hydroxy-3-(4-methylphenyl)sulfinyl-1-phenylpropyl]carbamate
CID 101080145
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
CID 46201420

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate (CID 102396655) is tert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate is Cc1ccc([C@@H]([C@H](NC(=O)OC(C)(C)C)c2ccccc2)[N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate?
The InChIKey is VUBPTMGBAJQZRZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-14-10-12-16(13-11-14)18(22(24)25)17(15-8-6-5-7-9-15)21-19(23)26-20(2,3)4/h5-13,17-18H,1-4H3,(H,21,23)/t17-,18+/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate?
tert-butyl N-[(1R,2S)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate has a molecular weight of 356.42 g/mol, XLogP of 4.58, 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)-2-(4-methylphenyl)-2-nitro-1-phenylethyl]carbamate is sourced from PubChem (CID 102396655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).