ethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate

C15H21NO4S — CID 81338389

IUPACethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc(CSC)o2)C1
InChIInChI=1S/C15H21NO4S/c1-3-19-15(18)11-5-4-8-16(9-11)14(17)13-7-6-12(20-13)10-21-2/h6-7,11H,3-5,8-10H2,1-2H3/t11-/m0/s1
InChIKeyXSVDNZULOQGAMS-NSHDSACASA-N
MW311.40 g/mol
LogP2.56
Rot. Bonds5

About ethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate

ethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate (PubChem CID 81338389) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is ethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate
PubChem CID81338389
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Nameethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(C(=O)c2ccc(CSC)o2)C1
InChIInChI=1S/C15H21NO4S/c1-3-19-15(18)11-5-4-8-16(9-11)14(17)13-7-6-12(20-13)10-21-2/h6-7,11H,3-5,8-10H2,1-2H3/t11-/m0/s1
InChIKeyXSVDNZULOQGAMS-NSHDSACASA-N
XLogP2.56
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylic acid
CID 43355781
[5-(methylsulfanylmethyl)furan-2-yl]-piperidin-1-ylmethanone
CID 60634727
ethyl 1-[5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 15993081
ethyl (3R)-1-[4-(hydroxymethyl)benzoyl]piperidine-3-carboxylate
CID 115538788
ethyl (3S)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 93148068
ethyl (3R)-1-[5-[[4-methyl-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 93148069
[1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidin-3-yl]-naphthalen-2-ylmethanone
CID 45248371
ethyl 1-[5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 42753780
ethyl 1-[5-[[(3-fluorophenyl)methyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 42753712
ethyl 1-[5-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalene-2-carbonyl)furan-2-carbonyl]piperidine-3-carboxylate
CID 21046413
ethyl (3R)-1-(2-methylsulfanylbenzoyl)piperidine-3-carboxylate
CID 81338642
ethyl 1-(4-amino-3-hydroxybenzoyl)piperidine-3-carboxylate
CID 107074308

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate (CID 81338389) is ethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(CSC)o2)C1.
What is the InChIKey of ethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is XSVDNZULOQGAMS-NSHDSACASA-N. The full InChI is InChI=1S/C15H21NO4S/c1-3-19-15(18)11-5-4-8-16(9-11)14(17)13-7-6-12(20-13)10-21-2/h6-7,11H,3-5,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of ethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate?
ethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 311.40 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 81338389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).