[(1R,4R)-4-(2-carbamoylpyrrol-1-yl)cyclopent-2-en-1-yl] 4-nitrobenzoate

C17H15N3O5 — CID 25171691

IUPAC[(1R,4R)-4-(2-carbamoylpyrrol-1-yl)cyclopent-2-en-1-yl] 4-nitrobenzoate
SMILESNC(=O)c1cccn1[C@H]1C=C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H15N3O5/c18-16(21)15-2-1-9-19(15)13-7-8-14(10-13)25-17(22)11-3-5-12(6-4-11)20(23)24/h1-9,13-14H,10H2,(H2,18,21)/t13-,14-/m0/s1
InChIKeyJEBARVIHOHLSDJ-KBPBESRZSA-N
MW341.32 g/mol
LogP2.22
Rot. Bonds5

About [(1R,4R)-4-(2-carbamoylpyrrol-1-yl)cyclopent-2-en-1-yl] 4-nitrobenzoate

[(1R,4R)-4-(2-carbamoylpyrrol-1-yl)cyclopent-2-en-1-yl] 4-nitrobenzoate (PubChem CID 25171691) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is [(1R,4R)-4-(2-carbamoylpyrrol-1-yl)cyclopent-2-en-1-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(1R,4R)-4-(2-carbamoylpyrrol-1-yl)cyclopent-2-en-1-yl] 4-nitrobenzoate
PubChem CID25171691
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name[(1R,4R)-4-(2-carbamoylpyrrol-1-yl)cyclopent-2-en-1-yl] 4-nitrobenzoate
SMILESNC(=O)c1cccn1[C@H]1C=C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H15N3O5/c18-16(21)15-2-1-9-19(15)13-7-8-14(10-13)25-17(22)11-3-5-12(6-4-11)20(23)24/h1-9,13-14H,10H2,(H2,18,21)/t13-,14-/m0/s1
InChIKeyJEBARVIHOHLSDJ-KBPBESRZSA-N
XLogP2.22
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

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(3-methoxycyclobutyl) 4-nitrobenzoate
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CID 117070620
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[(E)-[amino-(3-sulfanylpyrrolidin-1-yl)methylidene]amino] 4-nitrobenzoate
CID 88693105
[(1R,2R)-2-(piperidin-1-ylmethyl)cycloheptyl] 4-nitrobenzoate
CID 44724520
benzyl (1R,4R,5R)-5-(4-nitrobenzoyl)oxy-2-azabicyclo[2.2.0]hexane-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-(2-carbamoylpyrrol-1-yl)cyclopent-2-en-1-yl] 4-nitrobenzoate?
The IUPAC name of [(1R,4R)-4-(2-carbamoylpyrrol-1-yl)cyclopent-2-en-1-yl] 4-nitrobenzoate (CID 25171691) is [(1R,4R)-4-(2-carbamoylpyrrol-1-yl)cyclopent-2-en-1-yl] 4-nitrobenzoate.
What is the SMILES notation for [(1R,4R)-4-(2-carbamoylpyrrol-1-yl)cyclopent-2-en-1-yl] 4-nitrobenzoate?
The canonical SMILES for [(1R,4R)-4-(2-carbamoylpyrrol-1-yl)cyclopent-2-en-1-yl] 4-nitrobenzoate is NC(=O)c1cccn1[C@H]1C=C[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [(1R,4R)-4-(2-carbamoylpyrrol-1-yl)cyclopent-2-en-1-yl] 4-nitrobenzoate?
The InChIKey is JEBARVIHOHLSDJ-KBPBESRZSA-N. The full InChI is InChI=1S/C17H15N3O5/c18-16(21)15-2-1-9-19(15)13-7-8-14(10-13)25-17(22)11-3-5-12(6-4-11)20(23)24/h1-9,13-14H,10H2,(H2,18,21)/t13-,14-/m0/s1.
What are the key properties of [(1R,4R)-4-(2-carbamoylpyrrol-1-yl)cyclopent-2-en-1-yl] 4-nitrobenzoate?
[(1R,4R)-4-(2-carbamoylpyrrol-1-yl)cyclopent-2-en-1-yl] 4-nitrobenzoate has a molecular weight of 341.32 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-4-(2-carbamoylpyrrol-1-yl)cyclopent-2-en-1-yl] 4-nitrobenzoate is sourced from PubChem (CID 25171691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).