[4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium

C21H23NO4P+ — CID 66770266

IUPAC[4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium
SMILESC=CC1CC1(NC(=O)OCc1ccccc1)c1ccc([P+](=O)OCC)cc1
InChIInChI=1S/C21H22NO4P/c1-3-17-14-21(17,18-10-12-19(13-11-18)27(24)26-4-2)22-20(23)25-15-16-8-6-5-7-9-16/h3,5-13,17H,1,4,14-15H2,2H3/p+1
InChIKeyUESXFEGOYQCWRQ-UHFFFAOYSA-O
MW384.39 g/mol
LogP4.42
Rot. Bonds8

About [4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium

[4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium (PubChem CID 66770266) has the molecular formula C21H23NO4P+ and a molecular weight of 384.39 g/mol. Its IUPAC name is [4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium.

Molecular Properties

Compound Name[4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium
PubChem CID66770266
Molecular FormulaC21H23NO4P+
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name[4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium
SMILESC=CC1CC1(NC(=O)OCc1ccccc1)c1ccc([P+](=O)OCC)cc1
InChIInChI=1S/C21H22NO4P/c1-3-17-14-21(17,18-10-12-19(13-11-18)27(24)26-4-2)22-20(23)25-15-16-8-6-5-7-9-16/h3,5-13,17H,1,4,14-15H2,2H3/p+1
InChIKeyUESXFEGOYQCWRQ-UHFFFAOYSA-O
XLogP4.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]ethyl-ethoxy-oxophosphanium
CID 67206620
benzyl N-[2-ethenyl-1-[[ethoxy(methyl)phosphoryl]carbonylamino]cyclopropyl]carbamate
CID 87142650
butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid
CID 141136857
benzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid
CID 158212071
benzyl N-[(2S)-2-ethenylcyclohexyl]carbamate
CID 144785907
benzyl N-[(3R,4S,6S)-3-(4-bromo-1,3-thiazol-2-yl)-4-ethenyl-6-methyloxan-3-yl]carbamate
CID 126737552
benzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate
CID 66770344
benzyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate
CID 117045632
2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
benzyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate;hydrochloride
CID 134819032
3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167724163
ethyl 3-oxo-3-[1-(phenylmethoxycarbonylamino)cyclopropyl]propanoate
CID 134181852

Frequently Asked Questions

What is the IUPAC name of [4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium?
The IUPAC name of [4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium (CID 66770266) is [4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium.
What is the SMILES notation for [4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium?
The canonical SMILES for [4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium is C=CC1CC1(NC(=O)OCc1ccccc1)c1ccc([P+](=O)OCC)cc1.
What is the InChIKey of [4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium?
The InChIKey is UESXFEGOYQCWRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22NO4P/c1-3-17-14-21(17,18-10-12-19(13-11-18)27(24)26-4-2)22-20(23)25-15-16-8-6-5-7-9-16/h3,5-13,17H,1,4,14-15H2,2H3/p+1.
What are the key properties of [4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium?
[4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium has a molecular weight of 384.39 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium is sourced from PubChem (CID 66770266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).