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

C15H20N2O4 — CID 103956793

IUPACN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,4-dihydroxybenzamide
SMILESO=C(NCC1CN2CCCC2CO1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H20N2O4/c18-13-4-3-10(6-14(13)19)15(20)16-7-12-8-17-5-1-2-11(17)9-21-12/h3-4,6,11-12,18-19H,1-2,5,7-9H2,(H,16,20)
InChIKeyXZGWZWNNJAAXCF-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.69
Rot. Bonds3

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

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,4-dihydroxybenzamide (PubChem CID 103956793) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,4-dihydroxybenzamide
PubChem CID103956793
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC NameN-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,4-dihydroxybenzamide
SMILESO=C(NCC1CN2CCCC2CO1)c1ccc(O)c(O)c1
InChIInChI=1S/C15H20N2O4/c18-13-4-3-10(6-14(13)19)15(20)16-7-12-8-17-5-1-2-11(17)9-21-12/h3-4,6,11-12,18-19H,1-2,5,7-9H2,(H,16,20)
InChIKeyXZGWZWNNJAAXCF-UHFFFAOYSA-N
XLogP0.69
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-hydroxybenzamide
CID 78986282
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-methylsulfinylbenzamide
CID 49096803
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
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-hydroxybenzamide
CID 78986367
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-cyanobenzamide
CID 49097662
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-propan-2-ylbenzamide
CID 94824932
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-cyanobenzamide
CID 94816651
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 98750642

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)-3,4-dihydroxybenzamide?
The IUPAC name of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,4-dihydroxybenzamide (CID 103956793) is N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,4-dihydroxybenzamide?
The canonical SMILES for N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,4-dihydroxybenzamide is O=C(NCC1CN2CCCC2CO1)c1ccc(O)c(O)c1.
What is the InChIKey of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,4-dihydroxybenzamide?
The InChIKey is XZGWZWNNJAAXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c18-13-4-3-10(6-14(13)19)15(20)16-7-12-8-17-5-1-2-11(17)9-21-12/h3-4,6,11-12,18-19H,1-2,5,7-9H2,(H,16,20).
What are the key properties of N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,4-dihydroxybenzamide?
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,4-dihydroxybenzamide has a molecular weight of 292.33 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 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)-3,4-dihydroxybenzamide is sourced from PubChem (CID 103956793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).