tert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate

C20H22N2O4 — CID 118483831

IUPACtert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-19(2,3)26-18(23)21-20(13-17(20)14-7-5-4-6-8-14)15-9-11-16(12-10-15)22(24)25/h4-12,17H,13H2,1-3H3,(H,21,23)/t17-,20-/m0/s1
InChIKeyCSKHBODODXEYFD-PXNSSMCTSA-N
MW354.41 g/mol
LogP4.50
Rot. Bonds4

About tert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate

tert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate (PubChem CID 118483831) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate
PubChem CID118483831
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Nametert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]1(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C20H22N2O4/c1-19(2,3)26-18(23)21-20(13-17(20)14-7-5-4-6-8-14)15-9-11-16(12-10-15)22(24)25/h4-12,17H,13H2,1-3H3,(H,21,23)/t17-,20-/m0/s1
InChIKeyCSKHBODODXEYFD-PXNSSMCTSA-N
XLogP4.50
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.50
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-(4-acetamidophenyl)-2-phenylcyclopropyl]carbamate
CID 118483901
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
1-(4-nitrophenyl)-2-phenylcyclopropane-1-carboxylic acid
CID 14787788
tert-butyl N-[(1R,2R)-1-ethyl-2-phenylcyclopropyl]carbamate
CID 118483818
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]oxidanium
CID 145300620
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
tert-butyl 1-nitro-2-phenylcyclopropane-1-carboxylate
CID 14418478
tert-butyl N-[(1R,2S)-2-(4-nitrophenyl)cyclopropyl]carbamate
CID 86673141
cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11279924
[1-(4-acetamidophenyl)-2-phenylcyclopropyl]carbamic acid
CID 90204150
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate (CID 118483831) is tert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate is CC(C)(C)OC(=O)N[C@]1(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate?
The InChIKey is CSKHBODODXEYFD-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-19(2,3)26-18(23)21-20(13-17(20)14-7-5-4-6-8-14)15-9-11-16(12-10-15)22(24)25/h4-12,17H,13H2,1-3H3,(H,21,23)/t17-,20-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate?
tert-butyl N-[(1R,2S)-1-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate has a molecular weight of 354.41 g/mol, XLogP of 4.50, 4 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-(4-nitrophenyl)-2-phenylcyclopropyl]carbamate is sourced from PubChem (CID 118483831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).