methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate

C13H22N2O3 — CID 112581577

IUPACmethyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1CC1CN2CCCC2CO1
InChIInChI=1S/C13H22N2O3/c1-17-13(16)12-4-6-15(12)8-11-7-14-5-2-3-10(14)9-18-11/h10-12H,2-9H2,1H3
InChIKeyVYQQADJLLUNYIQ-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.10
Rot. Bonds3

About methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate

methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate (PubChem CID 112581577) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate
PubChem CID112581577
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namemethyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1CC1CN2CCCC2CO1
InChIInChI=1S/C13H22N2O3/c1-17-13(16)12-4-6-15(12)8-11-7-14-5-2-3-10(14)9-18-11/h10-12H,2-9H2,1H3
InChIKeyVYQQADJLLUNYIQ-UHFFFAOYSA-N
XLogP0.10
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate with MolForge

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Related Compounds

methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate
CID 98041438
[(3S)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl acetate
CID 69248072
methyl 1-(cyclopentylmethyl)azetidine-2-carboxylate
CID 112581184
methyl 1-(cyclobutylmethyl)azetidine-2-carboxylate
CID 112581178
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethanol
CID 67377936
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N-ethyl-2,3-dimethylpiperidin-4-amine
CID 79413710
3-[(2,5,5-trimethylpiperazin-1-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine
CID 79077121
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)-2-amino-3-methoxypropanamide
CID 81102716
methyl 1-(cyclopropylmethyl)pyrrolidine-2-carboxylate
CID 62026927
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)morpholine-4-carboxamide
CID 115608175
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea
CID 115693118

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate (CID 112581577) is methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate is COC(=O)C1CCN1CC1CN2CCCC2CO1.
What is the InChIKey of methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate?
The InChIKey is VYQQADJLLUNYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-17-13(16)12-4-6-15(12)8-11-7-14-5-2-3-10(14)9-18-11/h10-12H,2-9H2,1H3.
What are the key properties of methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate?
methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)azetidine-2-carboxylate is sourced from PubChem (CID 112581577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).