(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

C13H21N3O3 — CID 134689167

IUPAC(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESNC(=O)N1C[C@@H]2OCC(=O)N(CC3CCCC3)[C@H]2C1
InChIInChI=1S/C13H21N3O3/c14-13(18)15-6-10-11(7-15)19-8-12(17)16(10)5-9-3-1-2-4-9/h9-11H,1-8H2,(H2,14,18)/t10-,11-/m0/s1
InChIKeyXWVJLWHTSWZQCX-QWRGUYRKSA-N
MW267.33 g/mol
LogP0.17
Rot. Bonds2

About (4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide

(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (PubChem CID 134689167) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
PubChem CID134689167
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
SMILESNC(=O)N1C[C@@H]2OCC(=O)N(CC3CCCC3)[C@H]2C1
InChIInChI=1S/C13H21N3O3/c14-13(18)15-6-10-11(7-15)19-8-12(17)16(10)5-9-3-1-2-4-9/h9-11H,1-8H2,(H2,14,18)/t10-,11-/m0/s1
InChIKeyXWVJLWHTSWZQCX-QWRGUYRKSA-N
XLogP0.17
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,7aS)-4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 56775228
2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775361
(4aR,7aS)-6-acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775219
N-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide
CID 125238425
(4aS,7aS)-4-(cyclopentylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 125252970
(4aR,7aS)-6-(cyclohexylmethyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775093
6-Acetyl-4-(cyclohexylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 76400813
4-(cyclohexylmethyl)-N-ethyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 76400822
2-[6-(Cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 76400948
(4aR,7aR)-4-(cyclopentylmethyl)-N-cyclopropyl-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 97402736
(4aR,7aR)-4-(cyclopentylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 97409901
(4aR,7aR)-6-(cyclopentanecarbonyl)-4-methyl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508773

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide (CID 134689167) is (4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is NC(=O)N1C[C@@H]2OCC(=O)N(CC3CCCC3)[C@H]2C1.
What is the InChIKey of (4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
The InChIKey is XWVJLWHTSWZQCX-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H21N3O3/c14-13(18)15-6-10-11(7-15)19-8-12(17)16(10)5-9-3-1-2-4-9/h9-11H,1-8H2,(H2,14,18)/t10-,11-/m0/s1.
What are the key properties of (4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide?
(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide has a molecular weight of 267.33 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 134689167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).