cis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate

C23H19NO4 — CID 101031531

IUPACcis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C[C@]1(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19NO4/c1-28-21(25)23(18-10-6-3-7-11-18)16-22(23,17-8-4-2-5-9-17)19-12-14-20(15-13-19)24(26)27/h2-15H,16H2,1H3/t22-,23+/m0/s1
InChIKeyWQABOLYKVQAHGO-XZOQPEGZSA-N
MW373.41 g/mol
LogP4.40
Rot. Bonds5

About cis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate

cis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate (PubChem CID 101031531) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate
PubChem CID101031531
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Namecis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)C[C@]1(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H19NO4/c1-28-21(25)23(18-10-6-3-7-11-18)16-22(23,17-8-4-2-5-9-17)19-12-14-20(15-13-19)24(26)27/h2-15H,16H2,1H3/t22-,23+/m0/s1
InChIKeyWQABOLYKVQAHGO-XZOQPEGZSA-N
XLogP4.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
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

methyl (1S)-1,2,2-triphenylcyclopropane-1-carboxylate
CID 100975897
trans-methyl (1R,2S)-2-(4-methoxyphenyl)-1,2-diphenylcyclopropane-1-carboxylate
CID 101031534
cis-methyl (1R,2R)-1,2-bis(4-methoxyphenyl)-2-phenylcyclopropane-1-carboxylate
CID 101031556
methyl (1R)-2,2-diphenyl-1-pyridin-2-ylcyclopropane-1-carboxylate
CID 10958456
methyl (1S)-2,2-dichloro-1-phenylcyclopropane-1-carboxylate
CID 7127361
methyl (5S,7R)-3-(4-nitrophenyl)adamantane-1-carboxylate
CID 780067
methyl (1S)-1-amino-2,2-diphenylcyclopropane-1-carboxylate
CID 129408452
methyl (1R)-2,2-dimethyl-1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 158871678
methyl (2S,3S)-3-methyl-5-(4-nitrophenyl)-2-phenyl-2,4-dihydropyrrole-3-carboxylate
CID 102257815
carbonic acid;nitrobenzene
CID 68662598
carbonic acid;nitrobenzene
CID 158100196
methyl 1-hydroxy-5,5-diphenylcyclopent-2-ene-1-carboxylate
CID 14434450

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate (CID 101031531) is cis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate is COC(=O)[C@]1(c2ccccc2)C[C@]1(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of cis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate?
The InChIKey is WQABOLYKVQAHGO-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H19NO4/c1-28-21(25)23(18-10-6-3-7-11-18)16-22(23,17-8-4-2-5-9-17)19-12-14-20(15-13-19)24(26)27/h2-15H,16H2,1H3/t22-,23+/m0/s1.
What are the key properties of cis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate?
cis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-(4-nitrophenyl)-1,2-diphenylcyclopropane-1-carboxylate is sourced from PubChem (CID 101031531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).