(3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

C19H24N4O3 — CID 28925110

IUPAC(3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCCn1cc(CN2C[C@H]3OC(=O)N(Cc4ccccc4OC)[C@H]3C2)cn1
InChIInChI=1S/C19H24N4O3/c1-3-22-10-14(8-20-22)9-21-12-16-18(13-21)26-19(24)23(16)11-15-6-4-5-7-17(15)25-2/h4-8,10,16,18H,3,9,11-13H2,1-2H3/t16-,18+/m0/s1
InChIKeyBEJKKVPZYVZBEN-FUHWJXTLSA-N
MW356.43 g/mol
LogP2.12
Rot. Bonds6

About (3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one

(3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (PubChem CID 28925110) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is (3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
PubChem CID28925110
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name(3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
SMILESCCn1cc(CN2C[C@H]3OC(=O)N(Cc4ccccc4OC)[C@H]3C2)cn1
InChIInChI=1S/C19H24N4O3/c1-3-22-10-14(8-20-22)9-21-12-16-18(13-21)26-19(24)23(16)11-15-6-4-5-7-17(15)25-2/h4-8,10,16,18H,3,9,11-13H2,1-2H3/t16-,18+/m0/s1
InChIKeyBEJKKVPZYVZBEN-FUHWJXTLSA-N
XLogP2.12
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one with MolForge

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Related Compounds

(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(oxan-4-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 42566146
(3aR,6aS)-3-[(3,4-dimethoxyphenyl)methyl]-5-[(2-fluorophenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133115140
(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420340
(3aS,6aR)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 56871667
(3aR,6aS)-3-[(2-methoxyphenyl)methyl]-5-(7H-purin-6-yl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133112498
1-ethyl-N-[(2-methoxyphenyl)methyl]pyrazol-4-amine
CID 19625854
1-(2-methoxyphenyl)-N-[(1-propylpyrazol-4-yl)methyl]methanamine
CID 103673603
5-(aminomethyl)-3-[(2-methoxyphenyl)methyl]-1,3-oxazolidin-2-one
CID 75365946
N-[(1-ethylpyrazol-4-yl)methyl]-4-hydroxy-4-[(2-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 126813118
8-benzyl-5-[(1-ethylpyrazol-4-yl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;bis(2,2,2-trifluoroacetic acid)
CID 155860209
N-[[1-[(2-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62730862
(3aR,6aS)-5-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-3-(2-pyridin-2-ylethyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one
CID 133135026

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The IUPAC name of (3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one (CID 28925110) is (3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The canonical SMILES for (3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is CCn1cc(CN2C[C@H]3OC(=O)N(Cc4ccccc4OC)[C@H]3C2)cn1.
What is the InChIKey of (3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
The InChIKey is BEJKKVPZYVZBEN-FUHWJXTLSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-3-22-10-14(8-20-22)9-21-12-16-18(13-21)26-19(24)23(16)11-15-6-4-5-7-17(15)25-2/h4-8,10,16,18H,3,9,11-13H2,1-2H3/t16-,18+/m0/s1.
What are the key properties of (3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one?
(3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one has a molecular weight of 356.43 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(1-ethylpyrazol-4-yl)methyl]-3-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-2-one is sourced from PubChem (CID 28925110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).