[(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate

C10H17NO3 — CID 69248072

IUPAC[(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CN2CCCC2CO1
InChIInChI=1S/C10H17NO3/c1-8(12)13-7-10-5-11-4-2-3-9(11)6-14-10/h9-10H,2-7H2,1H3/t9?,10-/m0/s1
InChIKeyUSFGZYHXXXYUIA-AXDSSHIGSA-N
MW199.25 g/mol
LogP0.41
Rot. Bonds2

About [(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate

[(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate (PubChem CID 69248072) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is [(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate
PubChem CID69248072
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name[(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CN2CCCC2CO1
InChIInChI=1S/C10H17NO3/c1-8(12)13-7-10-5-11-4-2-3-9(11)6-14-10/h9-10H,2-7H2,1H3/t9?,10-/m0/s1
InChIKeyUSFGZYHXXXYUIA-AXDSSHIGSA-N
XLogP0.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate with MolForge

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Related Compounds

[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methanamine
CID 142750888
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethanol
CID 67377936
methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate
CID 112581577
(3R)-3-(chloromethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 138550760
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)guanidine
CID 78919933
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-amino-3-methoxypropanamide
CID 81102716
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-aminobutanamide
CID 79082754
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-N-propan-2-ylacetamide
CID 79083440
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-methylbutanamide
CID 80545100
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea
CID 115693118
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)morpholine-4-carboxamide
CID 115608175
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(aminomethyl)butanamide
CID 79083401

Frequently Asked Questions

What is the IUPAC name of [(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate?
The IUPAC name of [(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate (CID 69248072) is [(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate.
What is the SMILES notation for [(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate?
The canonical SMILES for [(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate is CC(=O)OC[C@@H]1CN2CCCC2CO1.
What is the InChIKey of [(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate?
The InChIKey is USFGZYHXXXYUIA-AXDSSHIGSA-N. The full InChI is InChI=1S/C10H17NO3/c1-8(12)13-7-10-5-11-4-2-3-9(11)6-14-10/h9-10H,2-7H2,1H3/t9?,10-/m0/s1.
What are the key properties of [(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate?
[(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate has a molecular weight of 199.25 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate is sourced from PubChem (CID 69248072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).