(5R)-5-[[[(2S)-1-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]-5-iodopyrrolidin-2-one

C19H28IN2O2P — CID 89090978

IUPAC(5R)-5-[[[(2S)-1-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]-5-iodopyrrolidin-2-one
SMILESC=C[C@](P)(CO[C@H](C)c1cc(C)cc(C)c1)NC[C@]1(I)CCC(=O)N1
InChIInChI=1S/C19H28IN2O2P/c1-5-19(25,21-11-18(20)7-6-17(23)22-18)12-24-15(4)16-9-13(2)8-14(3)10-16/h5,8-10,15,21H,1,6-7,11-12,25H2,2-4H3,(H,22,23)/t15-,18+,19+/m1/s1
InChIKeyDUEITNRVWZKVEQ-MNEFBYGVSA-N
MW474.32 g/mol
LogP3.77
Rot. Bonds8

About (5R)-5-[[[(2S)-1-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]-5-iodopyrrolidin-2-one

(5R)-5-[[[(2S)-1-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]-5-iodopyrrolidin-2-one (PubChem CID 89090978) has the molecular formula C19H28IN2O2P and a molecular weight of 474.32 g/mol. Its IUPAC name is (5R)-5-[[[(2S)-1-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]-5-iodopyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[[[(2S)-1-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]-5-iodopyrrolidin-2-one
PubChem CID89090978
Molecular FormulaC19H28IN2O2P
Molecular Weight474.32 g/mol
Exact Mass474.09
IUPAC Name(5R)-5-[[[(2S)-1-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]-5-iodopyrrolidin-2-one
SMILESC=C[C@](P)(CO[C@H](C)c1cc(C)cc(C)c1)NC[C@]1(I)CCC(=O)N1
InChIInChI=1S/C19H28IN2O2P/c1-5-19(25,21-11-18(20)7-6-17(23)22-18)12-24-15(4)16-9-13(2)8-14(3)10-16/h5,8-10,15,21H,1,6-7,11-12,25H2,2-4H3,(H,22,23)/t15-,18+,19+/m1/s1
InChIKeyDUEITNRVWZKVEQ-MNEFBYGVSA-N
XLogP3.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 87348043
CID 87348043
CID 70908618
CID 70908618
CID 70908685
CID 70908685
CID 70908686
CID 70908686
CID 70908805
CID 70908805
CID 87348040
CID 87348040
CID 87348044
CID 87348044
CID 87348516
CID 87348516
CID 89090933
CID 89090933
CID 89091027
CID 89091027
CID 89091096
CID 89091096
CID 89091102
CID 89091102

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[[(2S)-1-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]-5-iodopyrrolidin-2-one?
The IUPAC name of (5R)-5-[[[(2S)-1-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]-5-iodopyrrolidin-2-one (CID 89090978) is (5R)-5-[[[(2S)-1-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]-5-iodopyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[[[(2S)-1-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]-5-iodopyrrolidin-2-one?
The canonical SMILES for (5R)-5-[[[(2S)-1-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]-5-iodopyrrolidin-2-one is C=C[C@](P)(CO[C@H](C)c1cc(C)cc(C)c1)NC[C@]1(I)CCC(=O)N1.
What is the InChIKey of (5R)-5-[[[(2S)-1-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]-5-iodopyrrolidin-2-one?
The InChIKey is DUEITNRVWZKVEQ-MNEFBYGVSA-N. The full InChI is InChI=1S/C19H28IN2O2P/c1-5-19(25,21-11-18(20)7-6-17(23)22-18)12-24-15(4)16-9-13(2)8-14(3)10-16/h5,8-10,15,21H,1,6-7,11-12,25H2,2-4H3,(H,22,23)/t15-,18+,19+/m1/s1.
What are the key properties of (5R)-5-[[[(2S)-1-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]-5-iodopyrrolidin-2-one?
(5R)-5-[[[(2S)-1-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]-5-iodopyrrolidin-2-one has a molecular weight of 474.32 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[[(2S)-1-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-2-phosphanylbut-3-en-2-yl]amino]methyl]-5-iodopyrrolidin-2-one is sourced from PubChem (CID 89090978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).