(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one

C16H18N2O5 — CID 31857788

IUPAC(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)N1CCOCC1
InChIInChI=1S/C16H18N2O5/c19-15-7-11(16(20)17-3-5-21-6-4-17)9-18(15)12-1-2-13-14(8-12)23-10-22-13/h1-2,8,11H,3-7,9-10H2/t11-/m0/s1
InChIKeyDKYWKTZJTJRHMD-NSHDSACASA-N
MW318.33 g/mol
LogP0.63
Rot. Bonds2

About (4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one

(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one (PubChem CID 31857788) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is (4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
PubChem CID31857788
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
SMILESO=C([C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)N1CCOCC1
InChIInChI=1S/C16H18N2O5/c19-15-7-11(16(20)17-3-5-21-6-4-17)9-18(15)12-1-2-13-14(8-12)23-10-22-13/h1-2,8,11H,3-7,9-10H2/t11-/m0/s1
InChIKeyDKYWKTZJTJRHMD-NSHDSACASA-N
XLogP0.63
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 31857784
1-(1,3-benzodioxol-5-yl)-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 84503528
(3S)-1-[(3R)-1-(1,3-benzodioxol-5-yl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 125148807
(4R)-1-(1,3-benzodioxol-5-yl)-4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidin-2-one
CID 31851306
(4R)-4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-1-(1,3-benzodioxol-5-yl)pyrrolidin-2-one
CID 30841472
4-(4-aminopiperidine-1-carbonyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one;hydrochloride
CID 119373957
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55329713
(4R)-1-(4-bromophenyl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 40979269
1-(1,3-benzodioxol-5-yl)-4-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 55917098
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 119410414
1-(1,3-benzodioxol-5-yl)-4-[4-(6-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108731911
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(3-methylbutanoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 24688358

Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one (CID 31857788) is (4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one is O=C([C@H]1CC(=O)N(c2ccc3c(c2)OCO3)C1)N1CCOCC1.
What is the InChIKey of (4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one?
The InChIKey is DKYWKTZJTJRHMD-NSHDSACASA-N. The full InChI is InChI=1S/C16H18N2O5/c19-15-7-11(16(20)17-3-5-21-6-4-17)9-18(15)12-1-2-13-14(8-12)23-10-22-13/h1-2,8,11H,3-7,9-10H2/t11-/m0/s1.
What are the key properties of (4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one?
(4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one has a molecular weight of 318.33 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(1,3-benzodioxol-5-yl)-4-(morpholine-4-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 31857788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).