2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propylsulfanyl]acetic acid

C15H27NO4S — CID 18670259

IUPAC2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propylsulfanyl]acetic acid
SMILESCCC(SCC(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27NO4S/c1-5-12(21-10-13(17)18)11-6-8-16(9-7-11)14(19)20-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,18)
InChIKeyXBFLLPWDYPXTNO-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.23
Rot. Bonds5

About 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propylsulfanyl]acetic acid

2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propylsulfanyl]acetic acid (PubChem CID 18670259) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propylsulfanyl]acetic acid
PubChem CID18670259
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Name2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propylsulfanyl]acetic acid
SMILESCCC(SCC(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27NO4S/c1-5-12(21-10-13(17)18)11-6-8-16(9-7-11)14(19)20-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,18)
InChIKeyXBFLLPWDYPXTNO-UHFFFAOYSA-N
XLogP3.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-[(1R,2S)-2-amino-1-hydroxybutyl]piperidine-1-carboxylate
CID 86336778
tert-butyl 4-(diethoxymethyl)piperidine-1-carboxylate
CID 170993452
tert-butyl 4-(1-methoxyethyl)piperidine-1-carboxylate;propane
CID 155573661
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280
tert-butyl 4-[(1S)-1-sulfanylethyl]piperidine-1-carboxylate
CID 97176087
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 4-(1-iodooxysulfanyloxyethyl)piperidine-1-carboxylate
CID 168903225
tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate
CID 22293485
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
tert-butyl 4-[cyclopropyl-(sulfanylamino)methyl]piperidine-1-carboxylate
CID 142509299
3-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 119030188

Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propylsulfanyl]acetic acid?
The IUPAC name of 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propylsulfanyl]acetic acid (CID 18670259) is 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propylsulfanyl]acetic acid.
What is the SMILES notation for 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propylsulfanyl]acetic acid?
The canonical SMILES for 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propylsulfanyl]acetic acid is CCC(SCC(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propylsulfanyl]acetic acid?
The InChIKey is XBFLLPWDYPXTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO4S/c1-5-12(21-10-13(17)18)11-6-8-16(9-7-11)14(19)20-15(2,3)4/h11-12H,5-10H2,1-4H3,(H,17,18).
What are the key properties of 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propylsulfanyl]acetic acid?
2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propylsulfanyl]acetic acid has a molecular weight of 317.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propylsulfanyl]acetic acid is sourced from PubChem (CID 18670259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).