ethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate

C16H27NO6 — CID 93003113

IUPACethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)C1
InChIInChI=1S/C16H27NO6/c1-4-20-14(19)10-6-5-7-17(8-10)9-11-12(18)13-15(21-11)23-16(2,3)22-13/h10-13,15,18H,4-9H2,1-3H3/t10-,11+,12-,13+,15+/m0/s1
InChIKeyOUCUGSVEWPYBKR-GGAZOKNXSA-N
MW329.39 g/mol
LogP0.50
Rot. Bonds4

About ethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate

ethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate (PubChem CID 93003113) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is ethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate
PubChem CID93003113
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Nameethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)C1
InChIInChI=1S/C16H27NO6/c1-4-20-14(19)10-6-5-7-17(8-10)9-11-12(18)13-15(21-11)23-16(2,3)22-13/h10-13,15,18H,4-9H2,1-3H3/t10-,11+,12-,13+,15+/m0/s1
InChIKeyOUCUGSVEWPYBKR-GGAZOKNXSA-N
XLogP0.50
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate with MolForge

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Related Compounds

ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl (3R)-1-(oxan-4-ylmethyl)piperidine-3-carboxylate
CID 81338184
2,2-dimethyl-5-(morpholin-4-ylmethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 53397847
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetic acid
CID 52903753
ethyl (3R)-1-(2-fluoroethyl)piperidine-3-carboxylate
CID 81361898
ethyl 1-(3-methylbut-3-enyl)piperidine-3-carboxylate
CID 114448848
ethyl 1-[2-(cyclooctylamino)-2-oxoethyl]piperidine-3-carboxylate
CID 78787403
ethyl (3S)-1-[(2-oxo-1,3-oxazolidin-5-yl)methyl]piperidine-3-carboxylate
CID 113330833
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
ethyl (3S)-1-(2,2-difluoroethyl)piperidine-3-carboxylate
CID 28869444
ethyl (3R)-1-(2-hydroxy-2-methylpropyl)piperidine-3-carboxylate
CID 81339381

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate (CID 93003113) is ethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)C1.
What is the InChIKey of ethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate?
The InChIKey is OUCUGSVEWPYBKR-GGAZOKNXSA-N. The full InChI is InChI=1S/C16H27NO6/c1-4-20-14(19)10-6-5-7-17(8-10)9-11-12(18)13-15(21-11)23-16(2,3)22-13/h10-13,15,18H,4-9H2,1-3H3/t10-,11+,12-,13+,15+/m0/s1.
What are the key properties of ethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate?
ethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate has a molecular weight of 329.39 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]piperidine-3-carboxylate is sourced from PubChem (CID 93003113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).