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

C14H23NO5 — CID 138109764

IUPAC(4aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2OCCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H23NO5/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)/t10?,14-/m1/s1
InChIKeyLVLSCXFADHFQBW-LNUXAPHWSA-N
MW285.34 g/mol
LogP1.88
Rot. Bonds1

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

(4aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid (PubChem CID 138109764) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is (4aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid.

Molecular Properties

Compound Name(4aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid
PubChem CID138109764
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name(4aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2OCCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C14H23NO5/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)/t10?,14-/m1/s1
InChIKeyLVLSCXFADHFQBW-LNUXAPHWSA-N
XLogP1.88
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(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
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 (4aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid?
The IUPAC name of (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) is (4aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid.
What is the SMILES notation for (4aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid?
The canonical SMILES for (4aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid is CC(C)(C)OC(=O)N1CCC2OCCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (4aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid?
The InChIKey is LVLSCXFADHFQBW-LNUXAPHWSA-N. The full InChI is InChI=1S/C14H23NO5/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)/t10?,14-/m1/s1.
What are the key properties of (4aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid?
(4aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a-carboxylic acid is sourced from PubChem (CID 138109764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).