(3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

C24H29NO3 — CID 14641073

IUPAC(3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCOc1ccc(C[C@@]2(C)C[C@@]3(c4ccccc4)OC[C@H](C(C)C)N3C2=O)cc1
InChIInChI=1S/C24H29NO3/c1-17(2)21-15-28-24(19-8-6-5-7-9-19)16-23(3,22(26)25(21)24)14-18-10-12-20(27-4)13-11-18/h5-13,17,21H,14-16H2,1-4H3/t21-,23+,24+/m1/s1
InChIKeyYDYKQGRQYDQXIT-NHTMILBNSA-N
MW379.50 g/mol
LogP4.38
Rot. Bonds5

About (3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one

(3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 14641073) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is (3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.

Molecular Properties

Compound Name(3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID14641073
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name(3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCOc1ccc(C[C@@]2(C)C[C@@]3(c4ccccc4)OC[C@H](C(C)C)N3C2=O)cc1
InChIInChI=1S/C24H29NO3/c1-17(2)21-15-28-24(19-8-6-5-7-9-19)16-23(3,22(26)25(21)24)14-18-10-12-20(27-4)13-11-18/h5-13,17,21H,14-16H2,1-4H3/t21-,23+,24+/m1/s1
InChIKeyYDYKQGRQYDQXIT-NHTMILBNSA-N
XLogP4.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one with MolForge

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Related Compounds

(3S-cis)-(+)-Tetrahydro-3,7a-diphenylpyrrolo[2,1-b]oxazol-5(6H)-one
CID 854037
(7aR)-6,6-dimethyl-7a-(4-phenoxyphenyl)-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 10567936
(3R,3aR,7aR)-2-benzyl-3-[3-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16061029
(3R,5S)-5-(3-methoxyphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidin-2-one
CID 44565106
9b-(4-Methoxyphenyl)-2,3-dihydro(1,3)oxazolo(2,3-a)isoindol-5(9bH)-one
CID 341213
(7aR)-7a-(4-phenoxyphenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 44360332
(3aR,6aS)-4-(2-methoxyethyl)-1-[(4-methoxyphenyl)methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458660
1-[(3S,3aS,8bS)-5-fluoro-3-(hydroxymethyl)-2,3,3a,8b-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-2-(4-methoxyphenyl)ethanone
CID 134786921
(3R,3aR,7aR)-2-benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 16061028
2-Benzyl-3-[2-(4-methoxyphenyl)phenyl]-7a-methyl-3,3a,6,7-tetrahydroisoindol-1-one
CID 24867899
(4S,6R,7S,11S,13R,14R)-7,14-bis(3-methoxyphenyl)-6,13-dimethyl-1,8-diazatricyclo[9.3.0.04,8]tetradecane-2,9-dione
CID 49858715
1-[3-(4-Methoxyphenyl)propanoyl]-2-(3-methylphenyl)pyrrolidine
CID 45924427

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The IUPAC name of (3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 14641073) is (3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one.
What is the SMILES notation for (3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The canonical SMILES for (3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is COc1ccc(C[C@@]2(C)C[C@@]3(c4ccccc4)OC[C@H](C(C)C)N3C2=O)cc1.
What is the InChIKey of (3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is YDYKQGRQYDQXIT-NHTMILBNSA-N. The full InChI is InChI=1S/C24H29NO3/c1-17(2)21-15-28-24(19-8-6-5-7-9-19)16-23(3,22(26)25(21)24)14-18-10-12-20(27-4)13-11-18/h5-13,17,21H,14-16H2,1-4H3/t21-,23+,24+/m1/s1.
What are the key properties of (3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one has a molecular weight of 379.50 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7aS)-6-[(4-methoxyphenyl)methyl]-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is sourced from PubChem (CID 14641073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).