(4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-prop-2-enyloxolan-2-one

C22H25NO2 — CID 135032783

IUPAC(4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1OC(=O)C[C@@H]1N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C22H25NO2/c1-3-10-21-20(15-22(24)25-21)23(16-18-11-6-4-7-12-18)17(2)19-13-8-5-9-14-19/h3-9,11-14,17,20-21H,1,10,15-16H2,2H3/t17-,20+,21-/m1/s1
InChIKeyHVCACWJWHOOLRB-JRGCBEDISA-N
MW335.45 g/mol
LogP4.51
Rot. Bonds7

About (4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-prop-2-enyloxolan-2-one

(4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-prop-2-enyloxolan-2-one (PubChem CID 135032783) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is (4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-prop-2-enyloxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-prop-2-enyloxolan-2-one
PubChem CID135032783
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name(4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-prop-2-enyloxolan-2-one
SMILESC=CC[C@H]1OC(=O)C[C@@H]1N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C22H25NO2/c1-3-10-21-20(15-22(24)25-21)23(16-18-11-6-4-7-12-18)17(2)19-13-8-5-9-14-19/h3-9,11-14,17,20-21H,1,10,15-16H2,2H3/t17-,20+,21-/m1/s1
InChIKeyHVCACWJWHOOLRB-JRGCBEDISA-N
XLogP4.51
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Ethyl 1-benzylpiperidine-2-carboxylate
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5-[[Methyl(propan-2-yl)amino]methyl]-3,3-diphenyloxolan-2-one
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5-[(4-Benzhydrylpiperazin-1-yl)methyl]-3,3-diethyloxolan-2-one
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US9802924, Entry 15
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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-prop-2-enyloxolan-2-one?
The IUPAC name of (4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-prop-2-enyloxolan-2-one (CID 135032783) is (4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-prop-2-enyloxolan-2-one.
What is the SMILES notation for (4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-prop-2-enyloxolan-2-one?
The canonical SMILES for (4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-prop-2-enyloxolan-2-one is C=CC[C@H]1OC(=O)C[C@@H]1N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of (4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-prop-2-enyloxolan-2-one?
The InChIKey is HVCACWJWHOOLRB-JRGCBEDISA-N. The full InChI is InChI=1S/C22H25NO2/c1-3-10-21-20(15-22(24)25-21)23(16-18-11-6-4-7-12-18)17(2)19-13-8-5-9-14-19/h3-9,11-14,17,20-21H,1,10,15-16H2,2H3/t17-,20+,21-/m1/s1.
What are the key properties of (4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-prop-2-enyloxolan-2-one?
(4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-prop-2-enyloxolan-2-one has a molecular weight of 335.45 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[benzyl-[(1R)-1-phenylethyl]amino]-5-prop-2-enyloxolan-2-one is sourced from PubChem (CID 135032783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).