(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide

C19H16ClN3O5 — CID 51935339

IUPAC(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16ClN3O5/c20-13-2-1-3-14(8-13)23-9-12(7-17(23)24)19(26)22-21-18(25)11-4-5-15-16(6-11)28-10-27-15/h1-6,8,12H,7,9-10H2,(H,21,25)(H,22,26)/t12-/m1/s1
InChIKeyXKFAFAKKSKYTME-GFCCVEGCSA-N
MW401.81 g/mol
LogP1.88
Rot. Bonds3

About (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide

(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide (PubChem CID 51935339) has the molecular formula C19H16ClN3O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide.

Molecular Properties

Compound Name(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
PubChem CID51935339
Molecular FormulaC19H16ClN3O5
Molecular Weight401.81 g/mol
Exact Mass401.08
IUPAC Name(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
SMILESO=C(NNC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H16ClN3O5/c20-13-2-1-3-14(8-13)23-9-12(7-17(23)24)19(26)22-21-18(25)11-4-5-15-16(6-11)28-10-27-15/h1-6,8,12H,7,9-10H2,(H,21,25)(H,22,26)/t12-/m1/s1
InChIKeyXKFAFAKKSKYTME-GFCCVEGCSA-N
XLogP1.88
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 9399863
1-(1,3-benzodioxol-5-yl)-N'-(4-tert-butylbenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 47024185
1-(1,3-benzodioxol-5-yl)-N'-(3,4-dimethoxybenzoyl)-5-oxopyrrolidine-3-carbohydrazide
CID 55581456
(3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 29134857
N',1-bis(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 43059071
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(3-chlorophenoxy)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 51950379
1-(1,3-benzodioxol-5-yl)-5-oxo-N-(2,4,6-trichlorophenyl)pyrrolidine-3-carboxamide
CID 108791355
4-bromo-N'-[1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-1H-pyrrole-2-carbohydrazide
CID 55575271
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]pyridine-3-carbohydrazide
CID 43002273
N-[[3-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 16921039
N-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 7255153

Frequently Asked Questions

What is the IUPAC name of (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide?
The IUPAC name of (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide (CID 51935339) is (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide.
What is the SMILES notation for (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide?
The canonical SMILES for (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide is O=C(NNC(=O)[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1)c1ccc2c(c1)OCO2.
What is the InChIKey of (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide?
The InChIKey is XKFAFAKKSKYTME-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H16ClN3O5/c20-13-2-1-3-14(8-13)23-9-12(7-17(23)24)19(26)22-21-18(25)11-4-5-15-16(6-11)28-10-27-15/h1-6,8,12H,7,9-10H2,(H,21,25)(H,22,26)/t12-/m1/s1.
What are the key properties of (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide?
(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide has a molecular weight of 401.81 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide is sourced from PubChem (CID 51935339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).