[(3S,5S)-5-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate

C19H21N3O7 — CID 70339706

IUPAC[(3S,5S)-5-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
SMILESC=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1)C(=O)OC
InChIInChI=1S/C19H21N3O7/c1-3-12-9-19(12,18(25)28-2)21-16(23)15-8-14(10-20-15)29-17(24)11-4-6-13(7-5-11)22(26)27/h3-7,12,14-15,20H,1,8-10H2,2H3,(H,21,23)/t12-,14+,15+,19?/m1/s1
InChIKeyHTUAQHRXDKQSNH-YSFLVDIYSA-N
MW403.39 g/mol
LogP0.72
Rot. Bonds7

About [(3S,5S)-5-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate

[(3S,5S)-5-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate (PubChem CID 70339706) has the molecular formula C19H21N3O7 and a molecular weight of 403.39 g/mol. Its IUPAC name is [(3S,5S)-5-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(3S,5S)-5-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
PubChem CID70339706
Molecular FormulaC19H21N3O7
Molecular Weight403.39 g/mol
Exact Mass403.14
IUPAC Name[(3S,5S)-5-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate
SMILESC=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1)C(=O)OC
InChIInChI=1S/C19H21N3O7/c1-3-12-9-19(12,18(25)28-2)21-16(23)15-8-14(10-20-15)29-17(24)11-4-6-13(7-5-11)22(26)27/h3-7,12,14-15,20H,1,8-10H2,2H3,(H,21,23)/t12-,14+,15+,19?/m1/s1
InChIKeyHTUAQHRXDKQSNH-YSFLVDIYSA-N
XLogP0.72
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 50.72
H-Bond Donors ≤ 52
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-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
The IUPAC name of [(3S,5S)-5-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate (CID 70339706) is [(3S,5S)-5-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(3S,5S)-5-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(3S,5S)-5-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate is C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)CN1)C(=O)OC.
What is the InChIKey of [(3S,5S)-5-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
The InChIKey is HTUAQHRXDKQSNH-YSFLVDIYSA-N. The full InChI is InChI=1S/C19H21N3O7/c1-3-12-9-19(12,18(25)28-2)21-16(23)15-8-14(10-20-15)29-17(24)11-4-6-13(7-5-11)22(26)27/h3-7,12,14-15,20H,1,8-10H2,2H3,(H,21,23)/t12-,14+,15+,19?/m1/s1.
What are the key properties of [(3S,5S)-5-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate?
[(3S,5S)-5-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate has a molecular weight of 403.39 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-[[(2S)-2-ethenyl-1-methoxycarbonylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 70339706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).