4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrrolidin-2-one

C12H18N2O3 — CID 136581515

IUPAC4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCO[C@H]3CCC[C@H]32)CN1
InChIInChI=1S/C12H18N2O3/c15-11-6-8(7-13-11)12(16)14-4-5-17-10-3-1-2-9(10)14/h8-10H,1-7H2,(H,13,15)/t8?,9-,10+/m1/s1
InChIKeyBQZPFOWBUNAENG-XVBQNVSMSA-N
MW238.29 g/mol
LogP-0.10
Rot. Bonds1

About 4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrrolidin-2-one

4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrrolidin-2-one (PubChem CID 136581515) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrrolidin-2-one
PubChem CID136581515
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCO[C@H]3CCC[C@H]32)CN1
InChIInChI=1S/C12H18N2O3/c15-11-6-8(7-13-11)12(16)14-4-5-17-10-3-1-2-9(10)14/h8-10H,1-7H2,(H,13,15)/t8?,9-,10+/m1/s1
InChIKeyBQZPFOWBUNAENG-XVBQNVSMSA-N
XLogP-0.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrrolidin-2-one?
The IUPAC name of 4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrrolidin-2-one (CID 136581515) is 4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrrolidin-2-one is O=C1CC(C(=O)N2CCO[C@H]3CCC[C@H]32)CN1.
What is the InChIKey of 4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrrolidin-2-one?
The InChIKey is BQZPFOWBUNAENG-XVBQNVSMSA-N. The full InChI is InChI=1S/C12H18N2O3/c15-11-6-8(7-13-11)12(16)14-4-5-17-10-3-1-2-9(10)14/h8-10H,1-7H2,(H,13,15)/t8?,9-,10+/m1/s1.
What are the key properties of 4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrrolidin-2-one?
4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrrolidin-2-one has a molecular weight of 238.29 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 136581515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).