[2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate

C21H32N2O7S2 — CID 163386181

IUPAC[2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate
SMILESO=C(OC1CC1CS(=O)C(=O)N1CCC(O)CC1)C1CCN(C(=O)S(=O)CC2CC2)CC1
InChIInChI=1S/C21H32N2O7S2/c24-17-5-9-23(10-6-17)21(27)32(29)13-16-11-18(16)30-19(25)15-3-7-22(8-4-15)20(26)31(28)12-14-1-2-14/h14-18,24H,1-13H2
InChIKeyQBQFXZFAAMVKOA-UHFFFAOYSA-N
MW488.63 g/mol
LogP1.23
Rot. Bonds6

About [2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate

[2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate (PubChem CID 163386181) has the molecular formula C21H32N2O7S2 and a molecular weight of 488.63 g/mol. Its IUPAC name is [2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate
PubChem CID163386181
Molecular FormulaC21H32N2O7S2
Molecular Weight488.63 g/mol
Exact Mass488.17
IUPAC Name[2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate
SMILESO=C(OC1CC1CS(=O)C(=O)N1CCC(O)CC1)C1CCN(C(=O)S(=O)CC2CC2)CC1
InChIInChI=1S/C21H32N2O7S2/c24-17-5-9-23(10-6-17)21(27)32(29)13-16-11-18(16)30-19(25)15-3-7-22(8-4-15)20(26)31(28)12-14-1-2-14/h14-18,24H,1-13H2
InChIKeyQBQFXZFAAMVKOA-UHFFFAOYSA-N
XLogP1.23
TPSA121.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze [2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate with MolForge

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Related Compounds

bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate
CID 163386140
azetidin-1-yl(cyclopropylmethylsulfinyl)methanone;bis[1-(cyclopropylmethylsulfinylcarbonyl)piperidin-4-yl] carbonate
CID 163386138
[cyclobutylmethyl(methylidene)-λ4-sulfanyl]-piperidin-1-ylmethanone
CID 163386133
(4-aminocyclohexyl)-(4-hydroxypiperidin-1-yl)methanone
CID 20754665
(4-hydroxypiperidin-1-yl)-pyrrolidin-1-ylmethanone
CID 112725643
4-O-[(1R,2S)-2-methoxycyclopentyl] 1-O-(2-methylpropyl) piperidine-1,4-dicarboxylate
CID 96523685
[(1S,2S)-2-methoxycyclohexyl] 1-(cyclopropanecarbonyl)piperidine-4-carboxylate
CID 96999545
4-(4-hydroxypiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63782265
1-[2-[(3-hydroxycyclopentyl)methylamino]acetyl]piperidine-4-carboxylic acid
CID 106136922
[1-[4-(sulfinatomethyl)piperidine-1-carbonyl]piperidin-4-yl]methanesulfinate
CID 174890341
ethyl 1-but-1-en-2-ylpiperidine-4-carboxylate
CID 129182819
[(1R,3S)-3-aminocyclohexyl]-(4-hydroxypiperidin-1-yl)methanone
CID 59401514

Frequently Asked Questions

What is the IUPAC name of [2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate?
The IUPAC name of [2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate (CID 163386181) is [2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate.
What is the SMILES notation for [2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate?
The canonical SMILES for [2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate is O=C(OC1CC1CS(=O)C(=O)N1CCC(O)CC1)C1CCN(C(=O)S(=O)CC2CC2)CC1.
What is the InChIKey of [2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate?
The InChIKey is QBQFXZFAAMVKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O7S2/c24-17-5-9-23(10-6-17)21(27)32(29)13-16-11-18(16)30-19(25)15-3-7-22(8-4-15)20(26)31(28)12-14-1-2-14/h14-18,24H,1-13H2.
What are the key properties of [2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate?
[2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-hydroxypiperidine-1-carbonyl)sulfinylmethyl]cyclopropyl] 1-(cyclopropylmethylsulfinylcarbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 163386181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).