(2S,5S)-N-[(E)-4-boranyloxy-4-ethoxybut-3-en-2-yl]-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine

C22H29BNO3P — CID 135033901

IUPAC(2S,5S)-N-[(E)-4-boranyloxy-4-ethoxybut-3-en-2-yl]-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine
SMILESBO/C(=C\C(C)NP1(=O)[C@H](c2ccccc2)CC[C@H]1c1ccccc1)OCC
InChIInChI=1S/C22H29BNO3P/c1-3-26-22(27-23)16-17(2)24-28(25)20(18-10-6-4-7-11-18)14-15-21(28)19-12-8-5-9-13-19/h4-13,16-17,20-21H,3,14-15,23H2,1-2H3,(H,24,25)/b22-16-/t17?,20-,21-/m0/s1
InChIKeyZNPJUXGZMHJFTE-GWQVOWLSSA-N
MW397.26 g/mol
LogP4.96
Rot. Bonds8

About (2S,5S)-N-[(E)-4-boranyloxy-4-ethoxybut-3-en-2-yl]-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine

(2S,5S)-N-[(E)-4-boranyloxy-4-ethoxybut-3-en-2-yl]-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine (PubChem CID 135033901) has the molecular formula C22H29BNO3P and a molecular weight of 397.26 g/mol. Its IUPAC name is (2S,5S)-N-[(E)-4-boranyloxy-4-ethoxybut-3-en-2-yl]-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine.

Molecular Properties

Compound Name(2S,5S)-N-[(E)-4-boranyloxy-4-ethoxybut-3-en-2-yl]-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine
PubChem CID135033901
Molecular FormulaC22H29BNO3P
Molecular Weight397.26 g/mol
Exact Mass397.20
IUPAC Name(2S,5S)-N-[(E)-4-boranyloxy-4-ethoxybut-3-en-2-yl]-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine
SMILESBO/C(=C\C(C)NP1(=O)[C@H](c2ccccc2)CC[C@H]1c1ccccc1)OCC
InChIInChI=1S/C22H29BNO3P/c1-3-26-22(27-23)16-17(2)24-28(25)20(18-10-6-4-7-11-18)14-15-21(28)19-12-8-5-9-13-19/h4-13,16-17,20-21H,3,14-15,23H2,1-2H3,(H,24,25)/b22-16-/t17?,20-,21-/m0/s1
InChIKeyZNPJUXGZMHJFTE-GWQVOWLSSA-N
XLogP4.96
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(3S)-N,N-diethyl-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]butanamide
CID 135033744
ethyl (Z)-3-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]pent-2-enoate
CID 135033626
cis-ethyl (1R,2S)-2-[[(2S,5S)-1-oxo-2,5-diphenyl-1λ5-phospholan-1-yl]amino]cyclopentane-1-carboxylate
CID 135033787
ethyl 2-[(1-oxo-2,5-dihydro-1λ5-phosphol-1-yl)amino]-3-phenylpropanoate
CID 10756113
ethyl 2-[(3-cyclopropylphenyl)methylamino]propanoate
CID 79979090
cyclohexylbenzene;(2-ethoxy-2-oxoacetyl)azaniumylideneazanide
CID 175101977
(2S,5S)-1-(2-methylphenyl)-2,5-diphenyl-1λ5-phospholane 1-oxide
CID 11581020
(2R)-2-[(4-phenylcyclohexyl)methylamino]propanoic acid
CID 122038120
ethyl (2R)-3-cyclopentyl-2-phenylpropanoate
CID 129391453
ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686
ethyl N-[[(1S)-1-phenylethyl]amino]carbamate
CID 76967986

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[(E)-4-boranyloxy-4-ethoxybut-3-en-2-yl]-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine?
The IUPAC name of (2S,5S)-N-[(E)-4-boranyloxy-4-ethoxybut-3-en-2-yl]-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine (CID 135033901) is (2S,5S)-N-[(E)-4-boranyloxy-4-ethoxybut-3-en-2-yl]-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine.
What is the SMILES notation for (2S,5S)-N-[(E)-4-boranyloxy-4-ethoxybut-3-en-2-yl]-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine?
The canonical SMILES for (2S,5S)-N-[(E)-4-boranyloxy-4-ethoxybut-3-en-2-yl]-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine is BO/C(=C\C(C)NP1(=O)[C@H](c2ccccc2)CC[C@H]1c1ccccc1)OCC.
What is the InChIKey of (2S,5S)-N-[(E)-4-boranyloxy-4-ethoxybut-3-en-2-yl]-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine?
The InChIKey is ZNPJUXGZMHJFTE-GWQVOWLSSA-N. The full InChI is InChI=1S/C22H29BNO3P/c1-3-26-22(27-23)16-17(2)24-28(25)20(18-10-6-4-7-11-18)14-15-21(28)19-12-8-5-9-13-19/h4-13,16-17,20-21H,3,14-15,23H2,1-2H3,(H,24,25)/b22-16-/t17?,20-,21-/m0/s1.
What are the key properties of (2S,5S)-N-[(E)-4-boranyloxy-4-ethoxybut-3-en-2-yl]-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine?
(2S,5S)-N-[(E)-4-boranyloxy-4-ethoxybut-3-en-2-yl]-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine has a molecular weight of 397.26 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-N-[(E)-4-boranyloxy-4-ethoxybut-3-en-2-yl]-1-oxo-2,5-diphenyl-1λ5-phospholan-1-amine is sourced from PubChem (CID 135033901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).