ethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate

C23H28NO3P — CID 135033626

IUPACethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate
SMILESCCOC(=O)/C=C(/CC)NP1(=O)[C@H](c2ccccc2)CC[C@H]1c1ccccc1
InChIInChI=1S/C23H28NO3P/c1-3-20(17-23(25)27-4-2)24-28(26)21(18-11-7-5-8-12-18)15-16-22(28)19-13-9-6-10-14-19/h5-14,17,21-22H,3-4,15-16H2,1-2H3,(H,24,26)/b20-17-/t21-,22-/m0/s1
InChIKeyKEXUCEGQBNEKEU-QWULRYHZSA-N
MW397.46 g/mol
LogP5.99
Rot. Bonds7

About ethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate

ethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate (PubChem CID 135033626) has the molecular formula C23H28NO3P and a molecular weight of 397.46 g/mol. Its IUPAC name is ethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate
PubChem CID135033626
Molecular FormulaC23H28NO3P
Molecular Weight397.46 g/mol
Exact Mass397.18
IUPAC Nameethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate
SMILESCCOC(=O)/C=C(/CC)NP1(=O)[C@H](c2ccccc2)CC[C@H]1c1ccccc1
InChIInChI=1S/C23H28NO3P/c1-3-20(17-23(25)27-4-2)24-28(26)21(18-11-7-5-8-12-18)15-16-22(28)19-13-9-6-10-14-19/h5-14,17,21-22H,3-4,15-16H2,1-2H3,(H,24,26)/b20-17-/t21-,22-/m0/s1
InChIKeyKEXUCEGQBNEKEU-QWULRYHZSA-N
XLogP5.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.46
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate with MolForge

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Related Compounds

cis-ethyl (1R,2S)-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]cyclopentane-1-carboxylate
CID 135033787
ethyl (Z)-3-[[(1R)-1-phenylethyl]amino]pent-2-enoate
CID 11218857
(2S,5S)-N-[(E)-4-boranyloxy-4-ethoxybut-3-en-2-yl]-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine
CID 135033901
ethyl 3-anilino-5-phenylpent-2-enoate
CID 174917860
5-ethoxy-5-oxo-3-phenylpent-3-enoic acid
CID 70049412
ethyl 3-anilinodec-2-enoate
CID 68860790
ethyl (E)-3-methoxy-3-phenylprop-2-enoate
CID 68584261
ethyl 2-(3-phenylcyclobutylidene)acetate
CID 178132588
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
(3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide
CID 135033744
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
ethyl (E)-3-anilino-3-ethoxyprop-2-enoate
CID 134965234

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate?
The IUPAC name of ethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate (CID 135033626) is ethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate?
The canonical SMILES for ethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate is CCOC(=O)/C=C(/CC)NP1(=O)[C@H](c2ccccc2)CC[C@H]1c1ccccc1.
What is the InChIKey of ethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate?
The InChIKey is KEXUCEGQBNEKEU-QWULRYHZSA-N. The full InChI is InChI=1S/C23H28NO3P/c1-3-20(17-23(25)27-4-2)24-28(26)21(18-11-7-5-8-12-18)15-16-22(28)19-13-9-6-10-14-19/h5-14,17,21-22H,3-4,15-16H2,1-2H3,(H,24,26)/b20-17-/t21-,22-/m0/s1.
What are the key properties of ethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate?
ethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate has a molecular weight of 397.46 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate is sourced from PubChem (CID 135033626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).