[2-(2-methylpropanoyloxy)-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

C21H36N2O5S — CID 142801914

IUPAC[2-(2-methylpropanoyloxy)-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESCSCC1CC(OC(=O)N2CCC(N3CCCCC3)CC2)C(OC(=O)C(C)C)O1
InChIInChI=1S/C21H36N2O5S/c1-15(2)19(24)28-20-18(13-17(26-20)14-29-3)27-21(25)23-11-7-16(8-12-23)22-9-5-4-6-10-22/h15-18,20H,4-14H2,1-3H3
InChIKeyDYGMHMJYCCBSFT-UHFFFAOYSA-N
MW428.60 g/mol
LogP3.12
Rot. Bonds6

About [2-(2-methylpropanoyloxy)-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate

[2-(2-methylpropanoyloxy)-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 142801914) has the molecular formula C21H36N2O5S and a molecular weight of 428.60 g/mol. Its IUPAC name is [2-(2-methylpropanoyloxy)-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methylpropanoyloxy)-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID142801914
Molecular FormulaC21H36N2O5S
Molecular Weight428.60 g/mol
Exact Mass428.23
IUPAC Name[2-(2-methylpropanoyloxy)-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESCSCC1CC(OC(=O)N2CCC(N3CCCCC3)CC2)C(OC(=O)C(C)C)O1
InChIInChI=1S/C21H36N2O5S/c1-15(2)19(24)28-20-18(13-17(26-20)14-29-3)27-21(25)23-11-7-16(8-12-23)22-9-5-4-6-10-22/h15-18,20H,4-14H2,1-3H3
InChIKeyDYGMHMJYCCBSFT-UHFFFAOYSA-N
XLogP3.12
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-piperidin-1-ylcyclohexyl) 2-methylpropanoate
CID 15223
methylsulfanyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 123224063
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
2-hydroxyethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 79349412
2-amino-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 61041479
1-(4-piperidin-1-ylpiperidin-1-yl)-2-(propan-2-ylamino)ethanone
CID 54874227
4-piperidin-1-yl-N-propan-2-ylpiperidine-1-carboxamide
CID 115582950
2-aminooxy-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 71196964
(2R)-2-amino-4-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)pentan-1-one
CID 93469877
3-(4-piperidin-1-ylpiperidin-1-yl)butanoic acid
CID 22674972
(2R)-2-amino-1-(3-piperidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 78925476
2,3-dimethyl-4-oxo-4-(4-piperidin-1-ylpiperidin-1-yl)butanoic acid
CID 103497901

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropanoyloxy)-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [2-(2-methylpropanoyloxy)-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate (CID 142801914) is [2-(2-methylpropanoyloxy)-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [2-(2-methylpropanoyloxy)-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [2-(2-methylpropanoyloxy)-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is CSCC1CC(OC(=O)N2CCC(N3CCCCC3)CC2)C(OC(=O)C(C)C)O1.
What is the InChIKey of [2-(2-methylpropanoyloxy)-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is DYGMHMJYCCBSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O5S/c1-15(2)19(24)28-20-18(13-17(26-20)14-29-3)27-21(25)23-11-7-16(8-12-23)22-9-5-4-6-10-22/h15-18,20H,4-14H2,1-3H3.
What are the key properties of [2-(2-methylpropanoyloxy)-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate?
[2-(2-methylpropanoyloxy)-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 428.60 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropanoyloxy)-5-(methylsulfanylmethyl)oxolan-3-yl] 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 142801914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).