(3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one

C19H17BrN2O3 — CID 124855545

IUPAC(3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one
SMILESO=C1[C@@H]2[C@@H](CCN2C(=O)c2ccc(Br)cc2)ON1Cc1ccccc1
InChIInChI=1S/C19H17BrN2O3/c20-15-8-6-14(7-9-15)18(23)21-11-10-16-17(21)19(24)22(25-16)12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2/t16-,17+/m1/s1
InChIKeyZFKRYHKCUVGAAS-SJORKVTESA-N
MW401.26 g/mol
LogP3.01
Rot. Bonds3

About (3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one

(3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one (PubChem CID 124855545) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is (3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one.

Molecular Properties

Compound Name(3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one
PubChem CID124855545
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name(3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one
SMILESO=C1[C@@H]2[C@@H](CCN2C(=O)c2ccc(Br)cc2)ON1Cc1ccccc1
InChIInChI=1S/C19H17BrN2O3/c20-15-8-6-14(7-9-15)18(23)21-11-10-16-17(21)19(24)22(25-16)12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2/t16-,17+/m1/s1
InChIKeyZFKRYHKCUVGAAS-SJORKVTESA-N
XLogP3.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 163128512
(4aR,7aS)-6-benzyl-1-(furan-3-carbonyl)-3,4,4a,7a-tetrahydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
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3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one
CID 175477502
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CID 1103952
2-[1-(4-bromobenzoyl)piperidin-2-yl]acetic acid
CID 54899712
[4-(benzylamino)-6-(4-bromophenyl)-3,4-dihydro-2H-pyridin-1-yl]-phenylmethanone
CID 102454450
1-(4-bromobenzoyl)-N-(2-phenylethyl)piperidine-4-carboxamide
CID 27670954
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one?
The IUPAC name of (3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one (CID 124855545) is (3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one.
What is the SMILES notation for (3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one?
The canonical SMILES for (3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one is O=C1[C@@H]2[C@@H](CCN2C(=O)c2ccc(Br)cc2)ON1Cc1ccccc1.
What is the InChIKey of (3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one?
The InChIKey is ZFKRYHKCUVGAAS-SJORKVTESA-N. The full InChI is InChI=1S/C19H17BrN2O3/c20-15-8-6-14(7-9-15)18(23)21-11-10-16-17(21)19(24)22(25-16)12-13-4-2-1-3-5-13/h1-9,16-17H,10-12H2/t16-,17+/m1/s1.
What are the key properties of (3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one?
(3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one has a molecular weight of 401.26 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one is sourced from PubChem (CID 124855545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).