(3S,7aS)-3-(4-methoxyphenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole

C25H25NO2 — CID 101258149

IUPAC(3S,7aS)-3-(4-methoxyphenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
SMILESCOc1ccc([C@@H]2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN32)cc1
InChIInChI=1S/C25H25NO2/c1-27-22-16-14-19(15-17-22)24-26-18-8-13-23(26)25(28-24,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,14-17,23-24H,8,13,18H2,1H3/t23-,24-/m0/s1
InChIKeyWCWAUHKUSLJWNE-ZEQRLZLVSA-N
MW371.48 g/mol
LogP5.13
Rot. Bonds4

About (3S,7aS)-3-(4-methoxyphenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole

(3S,7aS)-3-(4-methoxyphenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole (PubChem CID 101258149) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is (3S,7aS)-3-(4-methoxyphenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole.

Molecular Properties

Compound Name(3S,7aS)-3-(4-methoxyphenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
PubChem CID101258149
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name(3S,7aS)-3-(4-methoxyphenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole
SMILESCOc1ccc([C@@H]2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN32)cc1
InChIInChI=1S/C25H25NO2/c1-27-22-16-14-19(15-17-22)24-26-18-8-13-23(26)25(28-24,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,14-17,23-24H,8,13,18H2,1H3/t23-,24-/m0/s1
InChIKeyWCWAUHKUSLJWNE-ZEQRLZLVSA-N
XLogP5.13
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[bis(4-methoxyphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
CID 9847141
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CID 9952909
(2S)-2-[bis(4-fluorophenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
CID 44347052
(2S)-2-[[(4-fluorophenyl)-phenylmethoxy]methyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
CID 44347297
2-(4-Methoxyphenyl)-3-methyl-1,3-oxazolidine
CID 217951
1-[(4-Methoxyphenyl)-diphenylmethyl]pyrrolidine
CID 10569402
(2S)-2-[bis(4-methylphenyl)methoxymethyl]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidine
CID 44347015
4-[(4-Methoxyphenyl)-diphenylmethyl]morpholine
CID 70697309
(3S,5S)-4-benzyl-3,5-bis(2-methoxyphenyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium chloride
CID 402114
2-Pyrrolidinemethanol, alpha,alpha-dibenzyl-1-(p-methoxybenzyl)-, hydrochloride
CID 11971478
(2S)-1-[2-(4-methoxyphenyl)ethyl]-2-(phenylmethoxymethyl)pyrrolidine
CID 44347615
(3S,4S)-4-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methyloxolan-3-amine
CID 92607566

Frequently Asked Questions

What is the IUPAC name of (3S,7aS)-3-(4-methoxyphenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole?
The IUPAC name of (3S,7aS)-3-(4-methoxyphenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole (CID 101258149) is (3S,7aS)-3-(4-methoxyphenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole.
What is the SMILES notation for (3S,7aS)-3-(4-methoxyphenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole?
The canonical SMILES for (3S,7aS)-3-(4-methoxyphenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole is COc1ccc([C@@H]2OC(c3ccccc3)(c3ccccc3)[C@@H]3CCCN32)cc1.
What is the InChIKey of (3S,7aS)-3-(4-methoxyphenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole?
The InChIKey is WCWAUHKUSLJWNE-ZEQRLZLVSA-N. The full InChI is InChI=1S/C25H25NO2/c1-27-22-16-14-19(15-17-22)24-26-18-8-13-23(26)25(28-24,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,14-17,23-24H,8,13,18H2,1H3/t23-,24-/m0/s1.
What are the key properties of (3S,7aS)-3-(4-methoxyphenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole?
(3S,7aS)-3-(4-methoxyphenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole has a molecular weight of 371.48 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7aS)-3-(4-methoxyphenyl)-1,1-diphenyl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazole is sourced from PubChem (CID 101258149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).