(3aR,6aS)-N-benzyl-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

C21H23N3O3 — CID 134808021

IUPAC(3aR,6aS)-N-benzyl-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCOc1ccccc1CN1C[C@@H]2C(C(=O)NCc3ccccc3)=NO[C@@H]2C1
InChIInChI=1S/C21H23N3O3/c1-26-18-10-6-5-9-16(18)12-24-13-17-19(14-24)27-23-20(17)21(25)22-11-15-7-3-2-4-8-15/h2-10,17,19H,11-14H2,1H3,(H,22,25)/t17-,19+/m0/s1
InChIKeyZAXOZHPRBCXTOU-PKOBYXMFSA-N
MW365.43 g/mol
LogP2.20
Rot. Bonds6

About (3aR,6aS)-N-benzyl-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide

(3aR,6aS)-N-benzyl-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (PubChem CID 134808021) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (3aR,6aS)-N-benzyl-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-benzyl-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
PubChem CID134808021
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(3aR,6aS)-N-benzyl-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
SMILESCOc1ccccc1CN1C[C@@H]2C(C(=O)NCc3ccccc3)=NO[C@@H]2C1
InChIInChI=1S/C21H23N3O3/c1-26-18-10-6-5-9-16(18)12-24-13-17-19(14-24)27-23-20(17)21(25)22-11-15-7-3-2-4-8-15/h2-10,17,19H,11-14H2,1H3,(H,22,25)/t17-,19+/m0/s1
InChIKeyZAXOZHPRBCXTOU-PKOBYXMFSA-N
XLogP2.20
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aR,6aS)-5-benzyl-N-(5-methoxy-3-pyridinyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide
CID 134811134
N-benzyl-4-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 858309
3-[(2-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009462
1-[(2-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 1096579
N-benzyl-5-[(2-methoxyphenyl)methyl]-4-oxo-6,7-dihydropyrazolo[1,5-a]pyrazine-2-carboxamide
CID 46077529
(3S,4R)-1-[(2-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-amine
CID 120770365
3-[(3R)-1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide
CID 92601835
3-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-N-(pyridin-4-ylmethyl)-1,2-oxazole-5-carboxamide
CID 110229053
N-[[(2S)-4-benzyl-1,4-oxazepan-2-yl]methyl]-2-(2-methoxyphenyl)acetamide
CID 129402067
N-[(3-fluorophenyl)methyl]-3-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]-1,2-oxazole-5-carboxamide
CID 110229070
4-N-benzyl-2-N-[(2-methoxyphenyl)methyl]pyridine-2,4-dicarboxamide
CID 109085284
(2S,6S)-4-[(2-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 6937591

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-benzyl-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The IUPAC name of (3aR,6aS)-N-benzyl-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide (CID 134808021) is (3aR,6aS)-N-benzyl-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for (3aR,6aS)-N-benzyl-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The canonical SMILES for (3aR,6aS)-N-benzyl-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is COc1ccccc1CN1C[C@@H]2C(C(=O)NCc3ccccc3)=NO[C@@H]2C1.
What is the InChIKey of (3aR,6aS)-N-benzyl-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
The InChIKey is ZAXOZHPRBCXTOU-PKOBYXMFSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-26-18-10-6-5-9-16(18)12-24-13-17-19(14-24)27-23-20(17)21(25)22-11-15-7-3-2-4-8-15/h2-10,17,19H,11-14H2,1H3,(H,22,25)/t17-,19+/m0/s1.
What are the key properties of (3aR,6aS)-N-benzyl-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide?
(3aR,6aS)-N-benzyl-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide has a molecular weight of 365.43 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-benzyl-5-[(2-methoxyphenyl)methyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 134808021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).