(5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one

C13H20N2O3 — CID 126800408

IUPAC(5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one
SMILESO=C1CC[C@H](C(=O)N2CCOC3CCCCC32)N1
InChIInChI=1S/C13H20N2O3/c16-12-6-5-9(14-12)13(17)15-7-8-18-11-4-2-1-3-10(11)15/h9-11H,1-8H2,(H,14,16)/t9-,10?,11?/m1/s1
InChIKeyQJIBEBMHWDBVAB-KPPDAEKUSA-N
MW252.31 g/mol
LogP0.44
Rot. Bonds1

About (5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one

(5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one (PubChem CID 126800408) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one
PubChem CID126800408
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one
SMILESO=C1CC[C@H](C(=O)N2CCOC3CCCCC32)N1
InChIInChI=1S/C13H20N2O3/c16-12-6-5-9(14-12)13(17)15-7-8-18-11-4-2-1-3-10(11)15/h9-11H,1-8H2,(H,14,16)/t9-,10?,11?/m1/s1
InChIKeyQJIBEBMHWDBVAB-KPPDAEKUSA-N
XLogP0.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(pyrrolidin-2-yl)methanone
CID 60793290
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclopropyl)methanone
CID 52985742
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-methylpiperidin-2-yl)methanone
CID 114423452
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-[(2R)-oxolan-2-yl]methanone
CID 99782883
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclobutane-1-carboxylic acid
CID 120975238
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)cyclopentane-1-carboxylic acid
CID 103978400
(2S)-1-(5-oxopyrrolidine-2-carbonyl)piperidine-2-carboxylic acid
CID 66264258
(5R)-5-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 45116190
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 80550016
(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 13306589
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(cyclohex-3-en-1-yl)methanone
CID 71940632
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyloxolan-2-yl)methanone
CID 71916803

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one?
The IUPAC name of (5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one (CID 126800408) is (5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one is O=C1CC[C@H](C(=O)N2CCOC3CCCCC32)N1.
What is the InChIKey of (5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one?
The InChIKey is QJIBEBMHWDBVAB-KPPDAEKUSA-N. The full InChI is InChI=1S/C13H20N2O3/c16-12-6-5-9(14-12)13(17)15-7-8-18-11-4-2-1-3-10(11)15/h9-11H,1-8H2,(H,14,16)/t9-,10?,11?/m1/s1.
What are the key properties of (5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one?
(5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one has a molecular weight of 252.31 g/mol, XLogP of 0.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 126800408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).