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

C23H27NO2 — CID 14641071

IUPAC(3S,6R,7aS)-6-benzyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)[C@H]1CO[C@]2(c3ccccc3)C[C@@](C)(Cc3ccccc3)C(=O)N12
InChIInChI=1S/C23H27NO2/c1-17(2)20-15-26-23(19-12-8-5-9-13-19)16-22(3,21(25)24(20)23)14-18-10-6-4-7-11-18/h4-13,17,20H,14-16H2,1-3H3/t20-,22-,23+/m1/s1
InChIKeySCLHYHNCAFZFIF-MZYLBHOOSA-N
MW349.47 g/mol
LogP4.38
Rot. Bonds4

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

(3S,6R,7aS)-6-benzyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (PubChem CID 14641071) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is (3S,6R,7aS)-6-benzyl-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,6R,7aS)-6-benzyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
PubChem CID14641071
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name(3S,6R,7aS)-6-benzyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
SMILESCC(C)[C@H]1CO[C@]2(c3ccccc3)C[C@@](C)(Cc3ccccc3)C(=O)N12
InChIInChI=1S/C23H27NO2/c1-17(2)20-15-26-23(19-12-8-5-9-13-19)16-22(3,21(25)24(20)23)14-18-10-6-4-7-11-18/h4-13,17,20H,14-16H2,1-3H3/t20-,22-,23+/m1/s1
InChIKeySCLHYHNCAFZFIF-MZYLBHOOSA-N
XLogP4.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,6R,7aS)-6-benzyl-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

9b-phenyl-2,3-dihydro[1,3]oxazolo[2,3-a]isoindol-5(9bH)-one
CID 455106
(6R,7S,7aS)-6-{(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy}-7-(4-fluorophenyl)hexahydro-3H-pyrrolizin-3-one
CID 16663280
Pyrrolo(2,1-b)oxazol-5-one, 2,3,5,6,7,7a-hexahydro-7a-phenyl-
CID 201901
(3R,7aS)-3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(1H)-one
CID 395160
(3S)-3-methyl-9b-phenyl-2,3-dihydrooxazolo[2,3-a]isoindol-5-one
CID 455114
Thiazoloisoindol-5-one deriv. 42
CID 455115
(3S-cis)-(+)-Tetrahydro-3,7a-diphenylpyrrolo[2,1-b]oxazol-5(6H)-one
CID 854037
(2R,9bR)-2-methyl-9b-phenyl-2H,3H,5H,9bH-isoindolo[1,2-b][1,3]oxazol-5-one
CID 5327602
Thiazoloisoindol-5-one deriv. 40
CID 5327603
3-phenyl-3,9b-dihydro-2H-[1,3]oxazolo[2,3-a]isoindol-5-one
CID 3692665
(2R,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10569277
(2S,7aR)-7a-(4-chlorophenyl)-2-(2-phenylethyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 10641021

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7aS)-6-benzyl-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,6R,7aS)-6-benzyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one (CID 14641071) is (3S,6R,7aS)-6-benzyl-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,6R,7aS)-6-benzyl-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,6R,7aS)-6-benzyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one is CC(C)[C@H]1CO[C@]2(c3ccccc3)C[C@@](C)(Cc3ccccc3)C(=O)N12.
What is the InChIKey of (3S,6R,7aS)-6-benzyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
The InChIKey is SCLHYHNCAFZFIF-MZYLBHOOSA-N. The full InChI is InChI=1S/C23H27NO2/c1-17(2)20-15-26-23(19-12-8-5-9-13-19)16-22(3,21(25)24(20)23)14-18-10-6-4-7-11-18/h4-13,17,20H,14-16H2,1-3H3/t20-,22-,23+/m1/s1.
What are the key properties of (3S,6R,7aS)-6-benzyl-6-methyl-7a-phenyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one?
(3S,6R,7aS)-6-benzyl-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 349.47 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7aS)-6-benzyl-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 14641071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).