benzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate

C29H32N4O6 — CID 166427290

IUPACbenzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate
SMILESC=CC(=O)NCc1ccccc1C(=O)N1C[C@@H]2OC(=O)N(C3CCN(C(=O)OCc4ccccc4)CC3)[C@@H]2C1
InChIInChI=1S/C29H32N4O6/c1-2-26(34)30-16-21-10-6-7-11-23(21)27(35)32-17-24-25(18-32)39-29(37)33(24)22-12-14-31(15-13-22)28(36)38-19-20-8-4-3-5-9-20/h2-11,22,24-25H,1,12-19H2,(H,30,34)/t24-,25+/m1/s1
InChIKeyRWMXZVUSAMOTFM-RPBOFIJWSA-N
MW532.60 g/mol
LogP2.94
Rot. Bonds7

About benzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate

benzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate (PubChem CID 166427290) has the molecular formula C29H32N4O6 and a molecular weight of 532.60 g/mol. Its IUPAC name is benzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate
PubChem CID166427290
Molecular FormulaC29H32N4O6
Molecular Weight532.60 g/mol
Exact Mass532.23
IUPAC Namebenzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate
SMILESC=CC(=O)NCc1ccccc1C(=O)N1C[C@@H]2OC(=O)N(C3CCN(C(=O)OCc4ccccc4)CC3)[C@@H]2C1
InChIInChI=1S/C29H32N4O6/c1-2-26(34)30-16-21-10-6-7-11-23(21)27(35)32-17-24-25(18-32)39-29(37)33(24)22-12-14-31(15-13-22)28(36)38-19-20-8-4-3-5-9-20/h2-11,22,24-25H,1,12-19H2,(H,30,34)/t24-,25+/m1/s1
InChIKeyRWMXZVUSAMOTFM-RPBOFIJWSA-N
XLogP2.94
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate (CID 166427290) is benzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate is C=CC(=O)NCc1ccccc1C(=O)N1C[C@@H]2OC(=O)N(C3CCN(C(=O)OCc4ccccc4)CC3)[C@@H]2C1.
What is the InChIKey of benzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate?
The InChIKey is RWMXZVUSAMOTFM-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H32N4O6/c1-2-26(34)30-16-21-10-6-7-11-23(21)27(35)32-17-24-25(18-32)39-29(37)33(24)22-12-14-31(15-13-22)28(36)38-19-20-8-4-3-5-9-20/h2-11,22,24-25H,1,12-19H2,(H,30,34)/t24-,25+/m1/s1.
What are the key properties of benzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate?
benzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate has a molecular weight of 532.60 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3aR,6aS)-2-oxo-5-[2-[(prop-2-enoylamino)methyl]benzoyl]-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,3]oxazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166427290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).