butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid

C17H24NO4P — CID 141136857

IUPACbutan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid
SMILESC=CC1CC1(NC(=O)OCc1ccccc1)P(=O)(O)C(C)CC
InChIInChI=1S/C17H24NO4P/c1-4-13(3)23(20,21)17(11-15(17)5-2)18-16(19)22-12-14-9-7-6-8-10-14/h5-10,13,15H,2,4,11-12H2,1,3H3,(H,18,19)(H,20,21)
InChIKeyOASBGQXSDVPBQI-UHFFFAOYSA-N
MW337.36 g/mol
LogP3.88
Rot. Bonds7

About butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid

butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid (PubChem CID 141136857) has the molecular formula C17H24NO4P and a molecular weight of 337.36 g/mol. Its IUPAC name is butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid.

Molecular Properties

Compound Namebutan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid
PubChem CID141136857
Molecular FormulaC17H24NO4P
Molecular Weight337.36 g/mol
Exact Mass337.14
IUPAC Namebutan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid
SMILESC=CC1CC1(NC(=O)OCc1ccccc1)P(=O)(O)C(C)CC
InChIInChI=1S/C17H24NO4P/c1-4-13(3)23(20,21)17(11-15(17)5-2)18-16(19)22-12-14-9-7-6-8-10-14/h5-10,13,15H,2,4,11-12H2,1,3H3,(H,18,19)(H,20,21)
InChIKeyOASBGQXSDVPBQI-UHFFFAOYSA-N
XLogP3.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid
CID 158212071
benzyl N-[2-ethenyl-1-[[ethoxy(methyl)phosphoryl]carbonylamino]cyclopropyl]carbamate
CID 87142650
benzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate
CID 66770344
2-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]ethyl-ethoxy-oxophosphanium
CID 67206620
[4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium
CID 66770266
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956
benzyl N-pent-4-en-2-ylcarbamate
CID 50916610
[(2R)-2-[(1R,2S)-2-(phenylmethoxycarbonylamino)-2-prop-2-enylcyclopentyl]propyl] acetate
CID 177462736
benzyl N-[3-methyl-1-[methyl(prop-2-enoxy)phosphoryl]butyl]carbamate
CID 10020078
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
benzyl (2S)-2-(prop-2-enylamino)propanoate
CID 10922005
benzyl N-[1-(2,2-dimethylcyclopropyl)ethyl]carbamate
CID 130791608

Frequently Asked Questions

What is the IUPAC name of butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid?
The IUPAC name of butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid (CID 141136857) is butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid.
What is the SMILES notation for butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid?
The canonical SMILES for butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid is C=CC1CC1(NC(=O)OCc1ccccc1)P(=O)(O)C(C)CC.
What is the InChIKey of butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid?
The InChIKey is OASBGQXSDVPBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24NO4P/c1-4-13(3)23(20,21)17(11-15(17)5-2)18-16(19)22-12-14-9-7-6-8-10-14/h5-10,13,15H,2,4,11-12H2,1,3H3,(H,18,19)(H,20,21).
What are the key properties of butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid?
butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid has a molecular weight of 337.36 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid is sourced from PubChem (CID 141136857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).