(2S)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylate

C13H16NO4- — CID 7414507

IUPAC(2S)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylate
SMILESCc1cc(C(=O)N2CCCC[C@H]2C(=O)[O-])c(C)o1
InChIInChI=1S/C13H17NO4/c1-8-7-10(9(2)18-8)12(15)14-6-4-3-5-11(14)13(16)17/h7,11H,3-6H2,1-2H3,(H,16,17)/p-1/t11-/m0/s1
InChIKeyJNFGVSXFMSQALS-NSHDSACASA-M
MW250.27 g/mol
LogP0.64
Rot. Bonds2

About (2S)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylate

(2S)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylate (PubChem CID 7414507) has the molecular formula C13H16NO4- and a molecular weight of 250.27 g/mol. Its IUPAC name is (2S)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylate
PubChem CID7414507
Molecular FormulaC13H16NO4-
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name(2S)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylate
SMILESCc1cc(C(=O)N2CCCC[C@H]2C(=O)[O-])c(C)o1
InChIInChI=1S/C13H17NO4/c1-8-7-10(9(2)18-8)12(15)14-6-4-3-5-11(14)13(16)17/h7,11H,3-6H2,1-2H3,(H,16,17)/p-1/t11-/m0/s1
InChIKeyJNFGVSXFMSQALS-NSHDSACASA-M
XLogP0.64
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2,5-dimethylfuran-3-carbonyl)piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 42779978
(2,5-dimethylfuran-3-yl)-[(2R)-2-methylpiperidin-1-yl]methanone
CID 35523795
(2S)-1-(2,5-dimethylfuran-3-carbonyl)-N-(2-methylpropyl)piperidine-2-carboxamide
CID 815120
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxamide
CID 4260306
(2R,4R)-4-(dimethylamino)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylic acid
CID 97468816
ethyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-2-yl]acetate
CID 70780559
3-(2,5-dimethylfuran-3-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 24692471
1-(2,5-dimethylfuran-3-carbonyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 136576772
(3R)-4-(2,5-dimethylfuran-3-carbonyl)morpholine-3-carboxylic acid
CID 124513696
[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134026633
[2-(3-aminopropyl)pyrrolidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 63765567
1-[3-[(2,5-dimethylfuran-3-carbonyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243639

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylate?
The IUPAC name of (2S)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylate (CID 7414507) is (2S)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for (2S)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for (2S)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylate is Cc1cc(C(=O)N2CCCC[C@H]2C(=O)[O-])c(C)o1.
What is the InChIKey of (2S)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylate?
The InChIKey is JNFGVSXFMSQALS-NSHDSACASA-M. The full InChI is InChI=1S/C13H17NO4/c1-8-7-10(9(2)18-8)12(15)14-6-4-3-5-11(14)13(16)17/h7,11H,3-6H2,1-2H3,(H,16,17)/p-1/t11-/m0/s1.
What are the key properties of (2S)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylate?
(2S)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylate has a molecular weight of 250.27 g/mol, XLogP of 0.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,5-dimethylfuran-3-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 7414507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).