prop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate

C19H22BrN3O4 — CID 122194103

IUPACprop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@@H](CCc1ccccc1)C(=O)N1C[C@@H]2ON=C(Br)[C@@H]2C1
InChIInChI=1S/C19H22BrN3O4/c1-2-10-26-19(25)21-15(9-8-13-6-4-3-5-7-13)18(24)23-11-14-16(12-23)27-22-17(14)20/h2-7,14-16H,1,8-12H2,(H,21,25)/t14-,15+,16+/m1/s1
InChIKeyBRHSMQQSFVSWJX-PMPSAXMXSA-N
MW436.31 g/mol
LogP2.47
Rot. Bonds7

About prop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate

prop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (PubChem CID 122194103) has the molecular formula C19H22BrN3O4 and a molecular weight of 436.31 g/mol. Its IUPAC name is prop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
PubChem CID122194103
Molecular FormulaC19H22BrN3O4
Molecular Weight436.31 g/mol
Exact Mass435.08
IUPAC Nameprop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
SMILESC=CCOC(=O)N[C@@H](CCc1ccccc1)C(=O)N1C[C@@H]2ON=C(Br)[C@@H]2C1
InChIInChI=1S/C19H22BrN3O4/c1-2-10-26-19(25)21-15(9-8-13-6-4-3-5-7-13)18(24)23-11-14-16(12-23)27-22-17(14)20/h2-7,14-16H,1,8-12H2,(H,21,25)/t14-,15+,16+/m1/s1
InChIKeyBRHSMQQSFVSWJX-PMPSAXMXSA-N
XLogP2.47
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The IUPAC name of prop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate (CID 122194103) is prop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The canonical SMILES for prop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is C=CCOC(=O)N[C@@H](CCc1ccccc1)C(=O)N1C[C@@H]2ON=C(Br)[C@@H]2C1.
What is the InChIKey of prop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
The InChIKey is BRHSMQQSFVSWJX-PMPSAXMXSA-N. The full InChI is InChI=1S/C19H22BrN3O4/c1-2-10-26-19(25)21-15(9-8-13-6-4-3-5-7-13)18(24)23-11-14-16(12-23)27-22-17(14)20/h2-7,14-16H,1,8-12H2,(H,21,25)/t14-,15+,16+/m1/s1.
What are the key properties of prop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate?
prop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate has a molecular weight of 436.31 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[(2S)-1-[(3aR,6aR)-3-bromo-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-1-oxo-4-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 122194103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).