2-acetamido-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propanoic acid

C13H23N3O4 — CID 79083086

IUPAC2-acetamido-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propanoic acid
SMILESCC(=O)NC(CNCC1CN2CCCC2CO1)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-9(17)15-12(13(18)19)6-14-5-11-7-16-4-2-3-10(16)8-20-11/h10-12,14H,2-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyGFKAXVJAKSXDTN-UHFFFAOYSA-N
MW285.34 g/mol
LogP-0.97
Rot. Bonds6

About 2-acetamido-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propanoic acid

2-acetamido-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propanoic acid (PubChem CID 79083086) has the molecular formula C13H23N3O4 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-acetamido-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propanoic acid
PubChem CID79083086
Molecular FormulaC13H23N3O4
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name2-acetamido-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propanoic acid
SMILESCC(=O)NC(CNCC1CN2CCCC2CO1)C(=O)O
InChIInChI=1S/C13H23N3O4/c1-9(17)15-12(13(18)19)6-14-5-11-7-16-4-2-3-10(16)8-20-11/h10-12,14H,2-8H2,1H3,(H,15,17)(H,18,19)
InChIKeyGFKAXVJAKSXDTN-UHFFFAOYSA-N
XLogP-0.97
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 5-0.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-N-propan-2-ylacetamide
CID 79083440
(2R)-1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propan-2-ol
CID 106932276
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-2-aminopropanamide
CID 103255761
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,2-difluoroethanamine
CID 79083150
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propane-1,2-diol
CID 82849706
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-methylbutan-1-amine
CID 79079867
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-ethoxypropan-2-ol
CID 79082563
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-cyclopropylethanamine
CID 79083145
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-methylbutanamide
CID 80545100
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 79082168
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-cyclopentyloxypropan-2-ol
CID 79079508
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethanesulfonamide
CID 114385080

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propanoic acid?
The IUPAC name of 2-acetamido-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propanoic acid (CID 79083086) is 2-acetamido-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propanoic acid?
The canonical SMILES for 2-acetamido-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propanoic acid is CC(=O)NC(CNCC1CN2CCCC2CO1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propanoic acid?
The InChIKey is GFKAXVJAKSXDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O4/c1-9(17)15-12(13(18)19)6-14-5-11-7-16-4-2-3-10(16)8-20-11/h10-12,14H,2-8H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-acetamido-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propanoic acid?
2-acetamido-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propanoic acid has a molecular weight of 285.34 g/mol, XLogP of -0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)propanoic acid is sourced from PubChem (CID 79083086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).