[(3S,5S)-5-[4-[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]butanoyl]pyrrolidin-3-yl] 4-nitrocyclohexa-2,4-diene-1-carboxylate

C23H30N2O7 — CID 149032249

IUPAC[(3S,5S)-5-[4-[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]butanoyl]pyrrolidin-3-yl] 4-nitrocyclohexa-2,4-diene-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(CCCC(=O)[C@@H]1C[C@H](OC(=O)C2C=CC([N+](=O)[O-])=CC2)CN1)C(=O)OCC
InChIInChI=1S/C23H30N2O7/c1-3-16-13-23(16,22(28)31-4-2)11-5-6-20(26)19-12-18(14-24-19)32-21(27)15-7-9-17(10-8-15)25(29)30/h3,7,9-10,15-16,18-19,24H,1,4-6,8,11-14H2,2H3/t15?,16-,18+,19+,23+/m1/s1
InChIKeyQFVSGVAWFUMPOO-HRQOWWIFSA-N
MW446.50 g/mol
LogP2.49
Rot. Bonds11

About [(3S,5S)-5-[4-[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]butanoyl]pyrrolidin-3-yl] 4-nitrocyclohexa-2,4-diene-1-carboxylate

[(3S,5S)-5-[4-[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]butanoyl]pyrrolidin-3-yl] 4-nitrocyclohexa-2,4-diene-1-carboxylate (PubChem CID 149032249) has the molecular formula C23H30N2O7 and a molecular weight of 446.50 g/mol. Its IUPAC name is [(3S,5S)-5-[4-[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]butanoyl]pyrrolidin-3-yl] 4-nitrocyclohexa-2,4-diene-1-carboxylate.

Molecular Properties

Compound Name[(3S,5S)-5-[4-[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]butanoyl]pyrrolidin-3-yl] 4-nitrocyclohexa-2,4-diene-1-carboxylate
PubChem CID149032249
Molecular FormulaC23H30N2O7
Molecular Weight446.50 g/mol
Exact Mass446.21
IUPAC Name[(3S,5S)-5-[4-[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]butanoyl]pyrrolidin-3-yl] 4-nitrocyclohexa-2,4-diene-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(CCCC(=O)[C@@H]1C[C@H](OC(=O)C2C=CC([N+](=O)[O-])=CC2)CN1)C(=O)OCC
InChIInChI=1S/C23H30N2O7/c1-3-16-13-23(16,22(28)31-4-2)11-5-6-20(26)19-12-18(14-24-19)32-21(27)15-7-9-17(10-8-15)25(29)30/h3,7,9-10,15-16,18-19,24H,1,4-6,8,11-14H2,2H3/t15?,16-,18+,19+,23+/m1/s1
InChIKeyQFVSGVAWFUMPOO-HRQOWWIFSA-N
XLogP2.49
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 [(3S,5S)-5-[4-[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]butanoyl]pyrrolidin-3-yl] 4-nitrocyclohexa-2,4-diene-1-carboxylate?
The IUPAC name of [(3S,5S)-5-[4-[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]butanoyl]pyrrolidin-3-yl] 4-nitrocyclohexa-2,4-diene-1-carboxylate (CID 149032249) is [(3S,5S)-5-[4-[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]butanoyl]pyrrolidin-3-yl] 4-nitrocyclohexa-2,4-diene-1-carboxylate.
What is the SMILES notation for [(3S,5S)-5-[4-[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]butanoyl]pyrrolidin-3-yl] 4-nitrocyclohexa-2,4-diene-1-carboxylate?
The canonical SMILES for [(3S,5S)-5-[4-[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]butanoyl]pyrrolidin-3-yl] 4-nitrocyclohexa-2,4-diene-1-carboxylate is C=C[C@@H]1C[C@]1(CCCC(=O)[C@@H]1C[C@H](OC(=O)C2C=CC([N+](=O)[O-])=CC2)CN1)C(=O)OCC.
What is the InChIKey of [(3S,5S)-5-[4-[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]butanoyl]pyrrolidin-3-yl] 4-nitrocyclohexa-2,4-diene-1-carboxylate?
The InChIKey is QFVSGVAWFUMPOO-HRQOWWIFSA-N. The full InChI is InChI=1S/C23H30N2O7/c1-3-16-13-23(16,22(28)31-4-2)11-5-6-20(26)19-12-18(14-24-19)32-21(27)15-7-9-17(10-8-15)25(29)30/h3,7,9-10,15-16,18-19,24H,1,4-6,8,11-14H2,2H3/t15?,16-,18+,19+,23+/m1/s1.
What are the key properties of [(3S,5S)-5-[4-[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]butanoyl]pyrrolidin-3-yl] 4-nitrocyclohexa-2,4-diene-1-carboxylate?
[(3S,5S)-5-[4-[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]butanoyl]pyrrolidin-3-yl] 4-nitrocyclohexa-2,4-diene-1-carboxylate has a molecular weight of 446.50 g/mol, XLogP of 2.49, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-[4-[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]butanoyl]pyrrolidin-3-yl] 4-nitrocyclohexa-2,4-diene-1-carboxylate is sourced from PubChem (CID 149032249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).