cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C18H22N2O6 — CID 11279924

IUPACcis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESC=C[C@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N2O6/c1-5-13-10-18(13,19-16(22)26-17(2,3)4)15(21)25-11-12-6-8-14(9-7-12)20(23)24/h5-9,13H,1,10-11H2,2-4H3,(H,19,22)/t13-,18+/m0/s1
InChIKeyZJCGHOCHZHTMCI-SCLBCKFNSA-N
MW362.38 g/mol
LogP3.11
Rot. Bonds6

About cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 11279924) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID11279924
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Namecis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESC=C[C@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H22N2O6/c1-5-13-10-18(13,19-16(22)26-17(2,3)4)15(21)25-11-12-6-8-14(9-7-12)20(23)24/h5-9,13H,1,10-11H2,2-4H3,(H,19,22)/t13-,18+/m0/s1
InChIKeyZJCGHOCHZHTMCI-SCLBCKFNSA-N
XLogP3.11
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate
CID 59554078
trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11023608
tert-butyl (2S,4R)-2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 59165437
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 91353422
CID 159128312
CID 159128312
tert-butyl N-[(1S,2R)-2-ethenyl-1-(1-ethoxyethenyl)cyclopropyl]carbamate;(1S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 157205452
tert-butyl 2-[[(1R)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 143158318
(4-nitrophenyl)methyl 2-fluoro-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetate
CID 15416776
tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 163559690

Frequently Asked Questions

What is the IUPAC name of cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 11279924) is cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is C=C[C@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is ZJCGHOCHZHTMCI-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-5-13-10-18(13,19-16(22)26-17(2,3)4)15(21)25-11-12-6-8-14(9-7-12)20(23)24/h5-9,13H,1,10-11H2,2-4H3,(H,19,22)/t13-,18+/m0/s1.
What are the key properties of cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 11279924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).