6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid

C14H18ClN3O3 — CID 79082719

IUPAC6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid
SMILESO=C(O)c1nc(NCC2CN3CCCC3CO2)ccc1Cl
InChIInChI=1S/C14H18ClN3O3/c15-11-3-4-12(17-13(11)14(19)20)16-6-10-7-18-5-1-2-9(18)8-21-10/h3-4,9-10H,1-2,5-8H2,(H,16,17)(H,19,20)
InChIKeyRHOLIDZBMMJNOD-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.71
Rot. Bonds4

About 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid

6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid (PubChem CID 79082719) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid
PubChem CID79082719
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid
SMILESO=C(O)c1nc(NCC2CN3CCCC3CO2)ccc1Cl
InChIInChI=1S/C14H18ClN3O3/c15-11-3-4-12(17-13(11)14(19)20)16-6-10-7-18-5-1-2-9(18)8-21-10/h3-4,9-10H,1-2,5-8H2,(H,16,17)(H,19,20)
InChIKeyRHOLIDZBMMJNOD-UHFFFAOYSA-N
XLogP1.71
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid with MolForge

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-chloro-2-cyclopropylpyrimidin-4-amine
CID 80946821
6-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-N-ethylpyridine-2,6-diamine
CID 80851211
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichlorobenzamide
CID 49097669
2-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-6-ethoxypyridine-2,5-diamine
CID 79079795
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyridine-4-carboxamide
CID 114918645
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,5-dichloropyrimidin-4-amine
CID 79633146
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-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyridine-2-carboxamide
CID 94810936
1-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,6-dichlorobenzene-1,4-diamine
CID 106890562
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3,5-dichloropyridin-2-amine
CID 79072221
N-(1,3,4,6,7,8,9,9a-octahydropyrido[2,1-c][1,4]oxazin-3-ylmethyl)-4-(2-chlorophenyl)-1,3-thiazol-2-amine
CID 133451915
4-N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine
CID 80850647

Frequently Asked Questions

What is the IUPAC name of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid?
The IUPAC name of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid (CID 79082719) is 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid?
The canonical SMILES for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid is O=C(O)c1nc(NCC2CN3CCCC3CO2)ccc1Cl.
What is the InChIKey of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid?
The InChIKey is RHOLIDZBMMJNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c15-11-3-4-12(17-13(11)14(19)20)16-6-10-7-18-5-1-2-9(18)8-21-10/h3-4,9-10H,1-2,5-8H2,(H,16,17)(H,19,20).
What are the key properties of 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid?
6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid has a molecular weight of 311.77 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-3-chloropyridine-2-carboxylic acid is sourced from PubChem (CID 79082719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).