methyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate

C13H17NO4 — CID 99794318

IUPACmethyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)c2ccoc2)C[C@@H]1C
InChIInChI=1S/C13H17NO4/c1-9-7-14(5-3-11(9)13(16)17-2)12(15)10-4-6-18-8-10/h4,6,8-9,11H,3,5,7H2,1-2H3/t9-,11-/m0/s1
InChIKeyMGEMLJBCHLOQSZ-ONGXEEELSA-N
MW251.28 g/mol
LogP1.55
Rot. Bonds2

About methyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate

methyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate (PubChem CID 99794318) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is methyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate
PubChem CID99794318
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Namemethyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate
SMILESCOC(=O)[C@H]1CCN(C(=O)c2ccoc2)C[C@@H]1C
InChIInChI=1S/C13H17NO4/c1-9-7-14(5-3-11(9)13(16)17-2)12(15)10-4-6-18-8-10/h4,6,8-9,11H,3,5,7H2,1-2H3/t9-,11-/m0/s1
InChIKeyMGEMLJBCHLOQSZ-ONGXEEELSA-N
XLogP1.55
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S,4R)-3-methyl-1-(2-methylfuran-3-carbonyl)piperidine-4-carboxylate
CID 99859108
methyl (3S)-1-(furan-3-carbonyl)piperidine-3-carboxylate
CID 78919632
(3-bromo-4-methylpiperidin-1-yl)-(furan-3-yl)methanone
CID 102962435
methyl (3S,4S)-3-methyl-1-(pyridine-2-carbonyl)piperidine-4-carboxylate
CID 99834690
(2,6-dimethylmorpholin-4-yl)-(furan-3-yl)methanone
CID 42922601
(3-ethyl-4-hydroxypiperidin-1-yl)-(furan-3-yl)methanone
CID 114509899
methyl (3R,4R)-1-(5-carbamoyl-3-chloropyridine-2-carbonyl)-3-methylpiperidine-4-carboxylate
CID 99794304
[3-ethyl-4-(methylamino)piperidin-1-yl]-(furan-3-yl)methanone
CID 114506512
[3-(bromomethyl)pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 80666702
methyl (3S,4S)-1-(4-bromobenzoyl)-4-methylpyrrolidine-3-carboxylate
CID 122139680
1-(furan-3-carbonyl)-N,N-dimethylpiperidine-3-carboxamide
CID 42891354
4-[(4-methoxycarbonyl-3-methylpiperidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 122024211

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate?
The IUPAC name of methyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate (CID 99794318) is methyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate is COC(=O)[C@H]1CCN(C(=O)c2ccoc2)C[C@@H]1C.
What is the InChIKey of methyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate?
The InChIKey is MGEMLJBCHLOQSZ-ONGXEEELSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9-7-14(5-3-11(9)13(16)17-2)12(15)10-4-6-18-8-10/h4,6,8-9,11H,3,5,7H2,1-2H3/t9-,11-/m0/s1.
What are the key properties of methyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate?
methyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate has a molecular weight of 251.28 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-(furan-3-carbonyl)-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 99794318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).