(3S,7aR)-7a-heptyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one

C19H25NO2 — CID 10447479

IUPAC(3S,7aR)-7a-heptyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCCCCCCC[C@@]12C=CC(=O)N1[C@@H](c1ccccc1)CO2
InChIInChI=1S/C19H25NO2/c1-2-3-4-5-9-13-19-14-12-18(21)20(19)17(15-22-19)16-10-7-6-8-11-16/h6-8,10-12,14,17H,2-5,9,13,15H2,1H3/t17-,19-/m1/s1
InChIKeyAPCFGCLBTLUQFB-IEBWSBKVSA-N
MW299.41 g/mol
LogP4.21
Rot. Bonds7

About (3S,7aR)-7a-heptyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one

(3S,7aR)-7a-heptyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 10447479) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (3S,7aR)-7a-heptyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,7aR)-7a-heptyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID10447479
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(3S,7aR)-7a-heptyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCCCCCCC[C@@]12C=CC(=O)N1[C@@H](c1ccccc1)CO2
InChIInChI=1S/C19H25NO2/c1-2-3-4-5-9-13-19-14-12-18(21)20(19)17(15-22-19)16-10-7-6-8-11-16/h6-8,10-12,14,17H,2-5,9,13,15H2,1H3/t17-,19-/m1/s1
InChIKeyAPCFGCLBTLUQFB-IEBWSBKVSA-N
XLogP4.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S-cis)-(+)-2,3-Dihydro-7a-methyl-3-phenylpyrrolo[2,1-b]oxazol-5(7aH)-one
CID 7157228
(4S)-3-[(2E)-But-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 5469245
3-Methacryloyl-4-phenyl-1,3-oxazolidin-2-one
CID 3962637
4-phenyl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 6255679
(E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one
CID 11278748
3-[(E)-but-2-enoyl]-4-phenyl-oxazolidin-2-one
CID 6373533
(4S)-3-[(2E)-3-(4-methylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 66545222
(4R)-3-[(E,5S)-5-methyloct-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 11278022
N-[(1R)-1-phenylethyl]-N-[(2R,3R)-2-phenyloxetan-3-yl]acetamide
CID 15349921
(4R)-3-[(E)-3-methylpent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101113986
(R)-3-cinnamoyl-4-phenyloxazolidin-2-one
CID 679770
2-Oxazolidinone, 3-(1-oxo-3-phenyl-2-propen-1-yl)-4-phenyl-, (4R)-
CID 679771

Frequently Asked Questions

What is the IUPAC name of (3S,7aR)-7a-heptyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,7aR)-7a-heptyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one (CID 10447479) is (3S,7aR)-7a-heptyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,7aR)-7a-heptyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,7aR)-7a-heptyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one is CCCCCCC[C@@]12C=CC(=O)N1[C@@H](c1ccccc1)CO2.
What is the InChIKey of (3S,7aR)-7a-heptyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is APCFGCLBTLUQFB-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H25NO2/c1-2-3-4-5-9-13-19-14-12-18(21)20(19)17(15-22-19)16-10-7-6-8-11-16/h6-8,10-12,14,17H,2-5,9,13,15H2,1H3/t17-,19-/m1/s1.
What are the key properties of (3S,7aR)-7a-heptyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,7aR)-7a-heptyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 299.41 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aR)-7a-heptyl-3-phenyl-2,3-dihydropyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 10447479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).