N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide

C18H26N2O3 — CID 94890572

IUPACN-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC[C@@H]2CN3CCC[C@H]3CO2)c1
InChIInChI=1S/C18H26N2O3/c1-2-9-22-16-7-3-5-14(10-16)18(21)19-11-17-12-20-8-4-6-15(20)13-23-17/h3,5,7,10,15,17H,2,4,6,8-9,11-13H2,1H3,(H,19,21)/t15-,17+/m0/s1
InChIKeyMUFBEPFNUIRUHM-DOTOQJQBSA-N
MW318.42 g/mol
LogP2.07
Rot. Bonds6

About N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide

N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide (PubChem CID 94890572) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide.

Molecular Properties

Compound NameN-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide
PubChem CID94890572
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC NameN-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide
SMILESCCCOc1cccc(C(=O)NC[C@@H]2CN3CCC[C@H]3CO2)c1
InChIInChI=1S/C18H26N2O3/c1-2-9-22-16-7-3-5-14(10-16)18(21)19-11-17-12-20-8-4-6-15(20)13-23-17/h3,5,7,10,15,17H,2,4,6,8-9,11-13H2,1H3,(H,19,21)/t15-,17+/m0/s1
InChIKeyMUFBEPFNUIRUHM-DOTOQJQBSA-N
XLogP2.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-ethoxybenzamide
CID 94822965
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-methylpropoxy)benzamide
CID 98751304
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-phenoxybenzamide
CID 49097653
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-cyanobenzamide
CID 94810921
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-ethoxy-3-methoxybenzamide
CID 94890643
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
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,4-dihydroxybenzamide
CID 103956793
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(methylamino)pyridine-4-carboxamide
CID 79071043
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-tert-butylbenzamide
CID 94890632
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide
CID 94822684
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 95144983
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 95158964

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide?
The IUPAC name of N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide (CID 94890572) is N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide.
What is the SMILES notation for N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide?
The canonical SMILES for N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide is CCCOc1cccc(C(=O)NC[C@@H]2CN3CCC[C@H]3CO2)c1.
What is the InChIKey of N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide?
The InChIKey is MUFBEPFNUIRUHM-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-2-9-22-16-7-3-5-14(10-16)18(21)19-11-17-12-20-8-4-6-15(20)13-23-17/h3,5,7,10,15,17H,2,4,6,8-9,11-13H2,1H3,(H,19,21)/t15-,17+/m0/s1.
What are the key properties of N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide?
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide has a molecular weight of 318.42 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide is sourced from PubChem (CID 94890572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).