N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine

C20H31N3O — CID 71921440

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine
SMILESCC(c1ccccc1)N1CCC(NCC2CN3CCCC3CO2)C1
InChIInChI=1S/C20H31N3O/c1-16(17-6-3-2-4-7-17)22-11-9-18(13-22)21-12-20-14-23-10-5-8-19(23)15-24-20/h2-4,6-7,16,18-21H,5,8-15H2,1H3
InChIKeyLXUMZYVTMPEVCS-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.27
Rot. Bonds5

About N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine (PubChem CID 71921440) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine
PubChem CID71921440
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine
SMILESCC(c1ccccc1)N1CCC(NCC2CN3CCCC3CO2)C1
InChIInChI=1S/C20H31N3O/c1-16(17-6-3-2-4-7-17)22-11-9-18(13-22)21-12-20-14-23-10-5-8-19(23)15-24-20/h2-4,6-7,16,18-21H,5,8-15H2,1H3
InChIKeyLXUMZYVTMPEVCS-UHFFFAOYSA-N
XLogP2.27
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine (CID 71921440) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine is CC(c1ccccc1)N1CCC(NCC2CN3CCCC3CO2)C1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine?
The InChIKey is LXUMZYVTMPEVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O/c1-16(17-6-3-2-4-7-17)22-11-9-18(13-22)21-12-20-14-23-10-5-8-19(23)15-24-20/h2-4,6-7,16,18-21H,5,8-15H2,1H3.
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine has a molecular weight of 329.49 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(1-phenylethyl)pyrrolidin-3-amine is sourced from PubChem (CID 71921440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).