methyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate

C15H23N3O3 — CID 79406171

IUPACmethyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCC2CN3CCCC3CO2)[nH]1
InChIInChI=1S/C15H23N3O3/c1-20-15(19)14-5-4-11(17-14)7-16-8-13-9-18-6-2-3-12(18)10-21-13/h4-5,12-13,16-17H,2-3,6-10H2,1H3
InChIKeyRVAUJFQGLAEXSE-UHFFFAOYSA-N
MW293.37 g/mol
LogP0.75
Rot. Bonds5

About methyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate

methyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79406171) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID79406171
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Namemethyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNCC2CN3CCCC3CO2)[nH]1
InChIInChI=1S/C15H23N3O3/c1-20-15(19)14-5-4-11(17-14)7-16-8-13-9-18-6-2-3-12(18)10-21-13/h4-5,12-13,16-17H,2-3,6-10H2,1H3
InChIKeyRVAUJFQGLAEXSE-UHFFFAOYSA-N
XLogP0.75
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 78943292
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-N-propan-2-ylacetamide
CID 79083440
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(5-ethylthiophen-2-yl)methyl]methanamine
CID 78952231
2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide
CID 79082416
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(2-bromophenyl)methyl]methanamine
CID 78943223
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-ethylbenzamide
CID 94822361
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(6-methyl-3-pyridinyl)methyl]methanamine
CID 104753636
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-(methoxymethyl)benzamide
CID 49097595
4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol
CID 79832784
methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79416139
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-piperidin-4-ylmethanamine
CID 79708212
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-(1H-indol-6-ylmethyl)methanamine
CID 102911361

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate (CID 79406171) is methyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNCC2CN3CCCC3CO2)[nH]1.
What is the InChIKey of methyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is RVAUJFQGLAEXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-20-15(19)14-5-4-11(17-14)7-16-8-13-9-18-6-2-3-12(18)10-21-13/h4-5,12-13,16-17H,2-3,6-10H2,1H3.
What are the key properties of methyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 0.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79406171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).