ethyl (2S,3aS,4E,8aS)-4-hydroxyimino-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate

C19H26N2O5S — CID 134144102

IUPACethyl (2S,3aS,4E,8aS)-4-hydroxyimino-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2/C(=N/O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H26N2O5S/c1-3-26-19(22)18-12-15-16(20-23)6-4-5-7-17(15)21(18)27(24,25)14-10-8-13(2)9-11-14/h8-11,15,17-18,23H,3-7,12H2,1-2H3/b20-16+/t15-,17+,18+/m1/s1
InChIKeyQRBCNKOFCPHEHA-GBRBITTGSA-N
MW394.49 g/mol
LogP2.71
Rot. Bonds4

About ethyl (2S,3aS,4E,8aS)-4-hydroxyimino-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate

ethyl (2S,3aS,4E,8aS)-4-hydroxyimino-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate (PubChem CID 134144102) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is ethyl (2S,3aS,4E,8aS)-4-hydroxyimino-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3aS,4E,8aS)-4-hydroxyimino-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
PubChem CID134144102
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Nameethyl (2S,3aS,4E,8aS)-4-hydroxyimino-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]2/C(=N/O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H26N2O5S/c1-3-26-19(22)18-12-15-16(20-23)6-4-5-7-17(15)21(18)27(24,25)14-10-8-13(2)9-11-14/h8-11,15,17-18,23H,3-7,12H2,1-2H3/b20-16+/t15-,17+,18+/m1/s1
InChIKeyQRBCNKOFCPHEHA-GBRBITTGSA-N
XLogP2.71
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3aS,4E,8aS)-4-hydroxyimino-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate?
The IUPAC name of ethyl (2S,3aS,4E,8aS)-4-hydroxyimino-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate (CID 134144102) is ethyl (2S,3aS,4E,8aS)-4-hydroxyimino-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2S,3aS,4E,8aS)-4-hydroxyimino-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2S,3aS,4E,8aS)-4-hydroxyimino-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H]2/C(=N/O)CCCC[C@@H]2N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl (2S,3aS,4E,8aS)-4-hydroxyimino-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate?
The InChIKey is QRBCNKOFCPHEHA-GBRBITTGSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-3-26-19(22)18-12-15-16(20-23)6-4-5-7-17(15)21(18)27(24,25)14-10-8-13(2)9-11-14/h8-11,15,17-18,23H,3-7,12H2,1-2H3/b20-16+/t15-,17+,18+/m1/s1.
What are the key properties of ethyl (2S,3aS,4E,8aS)-4-hydroxyimino-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate?
ethyl (2S,3aS,4E,8aS)-4-hydroxyimino-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate has a molecular weight of 394.49 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3aS,4E,8aS)-4-hydroxyimino-1-(4-methylphenyl)sulfonyl-2,3,3a,5,6,7,8,8a-octahydrocyclohepta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 134144102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).