(3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

C18H24N2O4 — CID 38589941

IUPAC(3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCN(CC(C)C)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H24N2O4/c1-4-19(9-12(2)3)18(22)13-7-17(21)20(10-13)14-5-6-15-16(8-14)24-11-23-15/h5-6,8,12-13H,4,7,9-11H2,1-3H3/t13-/m0/s1
InChIKeyIFRPIIAZJIGNEK-ZDUSSCGKSA-N
MW332.40 g/mol
LogP2.27
Rot. Bonds5

About (3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide

(3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 38589941) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID38589941
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
SMILESCCN(CC(C)C)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C18H24N2O4/c1-4-19(9-12(2)3)18(22)13-7-17(21)20(10-13)14-5-6-15-16(8-14)24-11-23-15/h5-6,8,12-13H,4,7,9-11H2,1-3H3/t13-/m0/s1
InChIKeyIFRPIIAZJIGNEK-ZDUSSCGKSA-N
XLogP2.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 84503527
1-(1,3-benzodioxol-5-yl)-N-methoxy-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 46588966
(3S)-1-(4-ethylphenyl)-N,N-bis(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 9390002
methyl 2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carbonyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 56580921
(3S)-1-(4-chlorophenyl)-N,N-bis(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 9391631
1-(1,3-benzodioxol-5-yl)-N-cyclohexyl-N-cyclopropyl-5-oxopyrrolidine-3-carboxamide
CID 55587841
(3R)-1-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 94045971
1-(1,3-benzodioxol-5-yl)-N-methyl-N-[(2-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 55581832
N,N-diethyl-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 84504205
1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbohydrazide
CID 75366107
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
1-(1,3-benzodioxol-5-yl)-5-oxo-N-pentylpyrrolidine-3-carboxamide
CID 84503542

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide (CID 38589941) is (3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is CCN(CC(C)C)C(=O)[C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1.
What is the InChIKey of (3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is IFRPIIAZJIGNEK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-4-19(9-12(2)3)18(22)13-7-17(21)20(10-13)14-5-6-15-16(8-14)24-11-23-15/h5-6,8,12-13H,4,7,9-11H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 332.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1,3-benzodioxol-5-yl)-N-ethyl-N-(2-methylpropyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 38589941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).