(4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride

C14H24ClNO5 — CID 163335439

IUPAC(4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC[C@H]2OCCC[C@]2(C(=O)O)C1.Cl
InChIInChI=1S/C14H23NO5.ClH/c1-13(2,3)20-12(18)15-7-5-10-14(9-15,11(16)17)6-4-8-19-10;/h10H,4-9H2,1-3H3,(H,16,17);1H/t10-,14+;/m1./s1
InChIKeyDXYLCDIATWYIPX-LOSLGVLSSA-N
MW321.80 g/mol
LogP2.30
Rot. Bonds1

About (4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride

(4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride (PubChem CID 163335439) has the molecular formula C14H24ClNO5 and a molecular weight of 321.80 g/mol. Its IUPAC name is (4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride
PubChem CID163335439
Molecular FormulaC14H24ClNO5
Molecular Weight321.80 g/mol
Exact Mass321.13
IUPAC Name(4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC[C@H]2OCCC[C@]2(C(=O)O)C1.Cl
InChIInChI=1S/C14H23NO5.ClH/c1-13(2,3)20-12(18)15-7-5-10-14(9-15,11(16)17)6-4-8-19-10;/h10H,4-9H2,1-3H3,(H,16,17);1H/t10-,14+;/m1./s1
InChIKeyDXYLCDIATWYIPX-LOSLGVLSSA-N
XLogP2.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride with MolForge

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Related Compounds

(4aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid
CID 138109764
6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate
CID 124556089
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]cyclopentane-1-carboxylic acid
CID 57429712
tert-butyl 3-amino-3-(oxolan-2-yl)pyrrolidine-1-carboxylate
CID 165474933
3-(2-hydroxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 103719547
tert-butyl 4-amino-4-(oxolan-2-yl)piperidine-1-carboxylate
CID 165474931
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid
CID 138013780
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 97112153
3-(4-ethylcyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 103719544
(3S)-3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 26601059
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
1-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]piperidin-4-yl]cyclopropane-1-carboxylic acid
CID 175130528

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride?
The IUPAC name of (4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride (CID 163335439) is (4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride.
What is the SMILES notation for (4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride?
The canonical SMILES for (4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride is CC(C)(C)OC(=O)N1CC[C@H]2OCCC[C@]2(C(=O)O)C1.Cl.
What is the InChIKey of (4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride?
The InChIKey is DXYLCDIATWYIPX-LOSLGVLSSA-N. The full InChI is InChI=1S/C14H23NO5.ClH/c1-13(2,3)20-12(18)15-7-5-10-14(9-15,11(16)17)6-4-8-19-10;/h10H,4-9H2,1-3H3,(H,16,17);1H/t10-,14+;/m1./s1.
What are the key properties of (4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride?
(4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride has a molecular weight of 321.80 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid;hydrochloride is sourced from PubChem (CID 163335439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).