N-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide

C16H25N3O4 — CID 125238425

IUPACN-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1C[C@@H]2OCC(=O)N(CC3CCCC3)[C@H]2C1
InChIInChI=1S/C16H25N3O4/c1-11(20)17-6-15(21)18-8-13-14(9-18)23-10-16(22)19(13)7-12-4-2-3-5-12/h12-14H,2-10H2,1H3,(H,17,20)/t13-,14-/m0/s1
InChIKeyDUPNWPYYRNWIDU-KBPBESRZSA-N
MW323.39 g/mol
LogP-0.25
Rot. Bonds4

About N-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide

N-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide (PubChem CID 125238425) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is N-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide
PubChem CID125238425
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC NameN-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide
SMILESCC(=O)NCC(=O)N1C[C@@H]2OCC(=O)N(CC3CCCC3)[C@H]2C1
InChIInChI=1S/C16H25N3O4/c1-11(20)17-6-15(21)18-8-13-14(9-18)23-10-16(22)19(13)7-12-4-2-3-5-12/h12-14H,2-10H2,1H3,(H,17,20)/t13-,14-/m0/s1
InChIKeyDUPNWPYYRNWIDU-KBPBESRZSA-N
XLogP-0.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-4-yl]-cyclopentylmethanone
CID 97377565
2-[(4aR,7aS)-6-(cyclohexylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-4-yl]acetamide
CID 56775361
N-[(1-cyclopentylpyrrolidin-3-yl)methyl]-2-(3,5-dioxomorpholin-4-yl)acetamide
CID 56705059
2-[(4aS,7aS)-6-(2-methoxyacetyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N-methylacetamide
CID 125229213
(4aS,7aS)-4-(cyclopentylmethyl)-5,6,7,7a-tetrahydro-4aH-pyrrolo[3,4-b][1,4]oxazin-3-one
CID 125252970
(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazine-6-carboxamide
CID 134689167
1-(2-Cyclopentylpyrrolidin-1-yl)-2-piperidin-4-yloxyethanone
CID 63876406
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
N-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methyl]-2-(3,5-dioxomorpholin-4-yl)acetamide
CID 95199011
N-[[(3S)-1-cyclopentylpyrrolidin-3-yl]methyl]-2-(3,5-dioxomorpholin-4-yl)acetamide
CID 95199012

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide?
The IUPAC name of 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) is N-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide.
What is the SMILES notation for N-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide?
The canonical SMILES for N-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide is CC(=O)NCC(=O)N1C[C@@H]2OCC(=O)N(CC3CCCC3)[C@H]2C1.
What is the InChIKey of N-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide?
The InChIKey is DUPNWPYYRNWIDU-KBPBESRZSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-11(20)17-6-15(21)18-8-13-14(9-18)23-10-16(22)19(13)7-12-4-2-3-5-12/h12-14H,2-10H2,1H3,(H,17,20)/t13-,14-/m0/s1.
What are the key properties of N-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide?
N-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide has a molecular weight of 323.39 g/mol, XLogP of -0.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aS,7aS)-4-(cyclopentylmethyl)-3-oxo-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-oxoethyl]acetamide is sourced from PubChem (CID 125238425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).