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

C19H28N2O3 — CID 98751304

IUPACN-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cccc(C(=O)NC[C@H]2CN3CCC[C@H]3CO2)c1
InChIInChI=1S/C19H28N2O3/c1-14(2)12-23-17-7-3-5-15(9-17)19(22)20-10-18-11-21-8-4-6-16(21)13-24-18/h3,5,7,9,14,16,18H,4,6,8,10-13H2,1-2H3,(H,20,22)/t16-,18-/m0/s1
InChIKeyPUSKNESHXAJBDC-WMZOPIPTSA-N
MW332.44 g/mol
LogP2.31
Rot. Bonds6

About 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

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 (PubChem CID 98751304) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-methylpropoxy)benzamide
PubChem CID98751304
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC NameN-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-(2-methylpropoxy)benzamide
SMILESCC(C)COc1cccc(C(=O)NC[C@H]2CN3CCC[C@H]3CO2)c1
InChIInChI=1S/C19H28N2O3/c1-14(2)12-23-17-7-3-5-15(9-17)19(22)20-10-18-11-21-8-4-6-16(21)13-24-18/h3,5,7,9,14,16,18H,4,6,8,10-13H2,1-2H3,(H,20,22)/t16-,18-/m0/s1
InChIKeyPUSKNESHXAJBDC-WMZOPIPTSA-N
XLogP2.31
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 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-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-propoxybenzamide
CID 94890572
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-(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-[[(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-[[(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]-2,3-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
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)pyridine-4-carboxamide
CID 49097696

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)COc1cccc(C(=O)NC[C@H]2CN3CCC[C@H]3CO2)c1.
What is the InChIKey of 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?
The InChIKey is PUSKNESHXAJBDC-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14(2)12-23-17-7-3-5-15(9-17)19(22)20-10-18-11-21-8-4-6-16(21)13-24-18/h3,5,7,9,14,16,18H,4,6,8,10-13H2,1-2H3,(H,20,22)/t16-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 332.44 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98751304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).