(3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

C21H21N3O5 — CID 29134857

IUPAC(3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(NCCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O5/c25-19-11-15(12-24(19)16-4-2-1-3-5-16)21(27)23-9-8-22-20(26)14-6-7-17-18(10-14)29-13-28-17/h1-7,10,15H,8-9,11-13H2,(H,22,26)(H,23,27)/t15-/m0/s1
InChIKeyBTFSOFBLWKIDHC-HNNXBMFYSA-N
MW395.42 g/mol
LogP1.31
Rot. Bonds6

About (3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide

(3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 29134857) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID29134857
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESO=C(NCCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H21N3O5/c25-19-11-15(12-24(19)16-4-2-1-3-5-16)21(27)23-9-8-22-20(26)14-6-7-17-18(10-14)29-13-28-17/h1-7,10,15H,8-9,11-13H2,(H,22,26)(H,23,27)/t15-/m0/s1
InChIKeyBTFSOFBLWKIDHC-HNNXBMFYSA-N
XLogP1.31
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 29128365
(3R)-N-[2-(furan-3-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 94612242
1-(1,3-benzodioxol-5-yl)-N-(3-hydroxypropyl)-5-oxopyrrolidine-3-carboxamide
CID 108803813
N-[2-(1,3-benzodioxol-5-yl)-2-(dimethylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 110626565
(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 51935339
(3R)-N'-(1,3-benzodioxole-5-carbonyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carbohydrazide
CID 9399863
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-[(2-fluorobenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 55974428
(3S)-N-(2-acetamidoethyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 94094414
1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542
N-[2-[4-[1-(3-fluorophenyl)-5-oxopyrrolidine-3-carbonyl]piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 44962409
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94045971
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 16583548

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 29134857) is (3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is O=C(NCCNC(=O)[C@H]1CC(=O)N(c2ccccc2)C1)c1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is BTFSOFBLWKIDHC-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O5/c25-19-11-15(12-24(19)16-4-2-1-3-5-16)21(27)23-9-8-22-20(26)14-6-7-17-18(10-14)29-13-28-17/h1-7,10,15H,8-9,11-13H2,(H,22,26)(H,23,27)/t15-/m0/s1.
What are the key properties of (3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide?
(3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(1,3-benzodioxole-5-carbonylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 29134857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).