benzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid

C34H48N2O9P2 — CID 158212071

IUPACbenzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)OCc1ccccc1)P(=O)(CCCC)OCC.C=C[C@@H]1C[C@]1(NC(=O)OCc1ccccc1)P(=O)(O)OCC
InChIInChI=1S/C19H28NO4P.C15H20NO5P/c1-4-7-13-25(22,24-6-3)19(14-17(19)5-2)20-18(21)23-15-16-11-9-8-10-12-16;1-3-13-10-15(13,22(18,19)21-4-2)16-14(17)20-11-12-8-6-5-7-9-12/h5,8-12,17H,2,4,6-7,13-15H2,1,3H3,(H,20,21);3,5-9,13H,1,4,10-11H2,2H3,(H,16,17)(H,18,19)/t17-,19+,25?;13-,15+/m11/s1
InChIKeyGCEWESOMZYOFFI-XGUOESLDSA-N
MW690.71 g/mol
LogP7.97
Rot. Bonds17

About benzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid

benzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid (PubChem CID 158212071) has the molecular formula C34H48N2O9P2 and a molecular weight of 690.71 g/mol. Its IUPAC name is benzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid.

Molecular Properties

Compound Namebenzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid
PubChem CID158212071
Molecular FormulaC34H48N2O9P2
Molecular Weight690.71 g/mol
Exact Mass690.28
IUPAC Namebenzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid
SMILESC=C[C@@H]1C[C@]1(NC(=O)OCc1ccccc1)P(=O)(CCCC)OCC.C=C[C@@H]1C[C@]1(NC(=O)OCc1ccccc1)P(=O)(O)OCC
InChIInChI=1S/C19H28NO4P.C15H20NO5P/c1-4-7-13-25(22,24-6-3)19(14-17(19)5-2)20-18(21)23-15-16-11-9-8-10-12-16;1-3-13-10-15(13,22(18,19)21-4-2)16-14(17)20-11-12-8-6-5-7-9-12/h5,8-12,17H,2,4,6-7,13-15H2,1,3H3,(H,20,21);3,5-9,13H,1,4,10-11H2,2H3,(H,16,17)(H,18,19)/t17-,19+,25?;13-,15+/m11/s1
InChIKeyGCEWESOMZYOFFI-XGUOESLDSA-N
XLogP7.97
TPSA149.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.71
LogP ≤ 57.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze benzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butan-2-yl-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phosphinic acid
CID 141136857
benzyl N-[1-[(2-chloro-6-fluorophenyl)methyl-ethoxyphosphoryl]-2-ethenylcyclopropyl]carbamate
CID 66770344
benzyl N-[2-ethenyl-1-[[ethoxy(methyl)phosphoryl]carbonylamino]cyclopropyl]carbamate
CID 87142650
2-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]ethyl-ethoxy-oxophosphanium
CID 67206620
[4-[2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]-ethoxy-oxophosphanium
CID 66770266
ethoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 89155670
benzyl N-undec-1-en-4-ylcarbamate
CID 10924709
butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175726804
butoxy-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]phosphinic acid
CID 174817129
benzyl 2-diethoxyphosphoryloxypent-4-enoate
CID 102108572
dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 19090857
ethyl 2-diethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetate
CID 11132476

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid?
The IUPAC name of benzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid (CID 158212071) is benzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid.
What is the SMILES notation for benzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid?
The canonical SMILES for benzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid is C=C[C@@H]1C[C@]1(NC(=O)OCc1ccccc1)P(=O)(CCCC)OCC.C=C[C@@H]1C[C@]1(NC(=O)OCc1ccccc1)P(=O)(O)OCC.
What is the InChIKey of benzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid?
The InChIKey is GCEWESOMZYOFFI-XGUOESLDSA-N. The full InChI is InChI=1S/C19H28NO4P.C15H20NO5P/c1-4-7-13-25(22,24-6-3)19(14-17(19)5-2)20-18(21)23-15-16-11-9-8-10-12-16;1-3-13-10-15(13,22(18,19)21-4-2)16-14(17)20-11-12-8-6-5-7-9-12/h5,8-12,17H,2,4,6-7,13-15H2,1,3H3,(H,20,21);3,5-9,13H,1,4,10-11H2,2H3,(H,16,17)(H,18,19)/t17-,19+,25?;13-,15+/m11/s1.
What are the key properties of benzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid?
benzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid has a molecular weight of 690.71 g/mol, XLogP of 7.97, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,2S)-1-[butyl(ethoxy)phosphoryl]-2-ethenylcyclopropyl]carbamate;[(1S,2S)-2-ethenyl-1-(phenylmethoxycarbonylamino)cyclopropyl]-ethoxyphosphinic acid is sourced from PubChem (CID 158212071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).