4-(4-chlorobenzoyl)-N-[(Z)-methoxyiminomethyl]pyrrolidine-2-carboxamide

C14H16ClN3O3 — CID 137264859

IUPAC4-(4-chlorobenzoyl)-N-[(Z)-methoxyiminomethyl]pyrrolidine-2-carboxamide
SMILESCO/N=C\NC(=O)C1CC(C(=O)c2ccc(Cl)cc2)CN1
InChIInChI=1S/C14H16ClN3O3/c1-21-18-8-17-14(20)12-6-10(7-16-12)13(19)9-2-4-11(15)5-3-9/h2-5,8,10,12,16H,6-7H2,1H3,(H,17,18,20)
InChIKeyCPNDXRNXZNCKBN-UHFFFAOYSA-N
MW309.75 g/mol
LogP1.21
Rot. Bonds5

About 4-(4-chlorobenzoyl)-N-[(Z)-methoxyiminomethyl]pyrrolidine-2-carboxamide

4-(4-chlorobenzoyl)-N-[(Z)-methoxyiminomethyl]pyrrolidine-2-carboxamide (PubChem CID 137264859) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)-N-[(Z)-methoxyiminomethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)-N-[(Z)-methoxyiminomethyl]pyrrolidine-2-carboxamide
PubChem CID137264859
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name4-(4-chlorobenzoyl)-N-[(Z)-methoxyiminomethyl]pyrrolidine-2-carboxamide
SMILESCO/N=C\NC(=O)C1CC(C(=O)c2ccc(Cl)cc2)CN1
InChIInChI=1S/C14H16ClN3O3/c1-21-18-8-17-14(20)12-6-10(7-16-12)13(19)9-2-4-11(15)5-3-9/h2-5,8,10,12,16H,6-7H2,1H3,(H,17,18,20)
InChIKeyCPNDXRNXZNCKBN-UHFFFAOYSA-N
XLogP1.21
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 4-(4-chlorobenzoyl)-N-[(Z)-methoxyiminomethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-(4-chlorobenzoyl)-N-[(Z)-methoxyiminomethyl]pyrrolidine-2-carboxamide (CID 137264859) is 4-(4-chlorobenzoyl)-N-[(Z)-methoxyiminomethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-(4-chlorobenzoyl)-N-[(Z)-methoxyiminomethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-(4-chlorobenzoyl)-N-[(Z)-methoxyiminomethyl]pyrrolidine-2-carboxamide is CO/N=C\NC(=O)C1CC(C(=O)c2ccc(Cl)cc2)CN1.
What is the InChIKey of 4-(4-chlorobenzoyl)-N-[(Z)-methoxyiminomethyl]pyrrolidine-2-carboxamide?
The InChIKey is CPNDXRNXZNCKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-21-18-8-17-14(20)12-6-10(7-16-12)13(19)9-2-4-11(15)5-3-9/h2-5,8,10,12,16H,6-7H2,1H3,(H,17,18,20).
What are the key properties of 4-(4-chlorobenzoyl)-N-[(Z)-methoxyiminomethyl]pyrrolidine-2-carboxamide?
4-(4-chlorobenzoyl)-N-[(Z)-methoxyiminomethyl]pyrrolidine-2-carboxamide has a molecular weight of 309.75 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)-N-[(Z)-methoxyiminomethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 137264859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).