1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine

C13H25N3O2S — CID 80552789

IUPAC1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine
SMILESNC1CCN(C2CCN(C3CCS(=O)(=O)C3)C2)CC1
InChIInChI=1S/C13H25N3O2S/c14-11-1-5-15(6-2-11)12-3-7-16(9-12)13-4-8-19(17,18)10-13/h11-13H,1-10,14H2
InChIKeyDBALVEKHSKGMLH-UHFFFAOYSA-N
MW287.43 g/mol
LogP-0.33
Rot. Bonds2

About 1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine

1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine (PubChem CID 80552789) has the molecular formula C13H25N3O2S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine
PubChem CID80552789
Molecular FormulaC13H25N3O2S
Molecular Weight287.43 g/mol
Exact Mass287.17
IUPAC Name1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine
SMILESNC1CCN(C2CCN(C3CCS(=O)(=O)C3)C2)CC1
InChIInChI=1S/C13H25N3O2S/c14-11-1-5-15(6-2-11)12-3-7-16(9-12)13-4-8-19(17,18)10-13/h11-13H,1-10,14H2
InChIKeyDBALVEKHSKGMLH-UHFFFAOYSA-N
XLogP-0.33
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[(3R)-1,1-dioxothiolan-3-yl]piperidin-3-amine
CID 39225830
1-(1,1-dioxothiolan-3-yl)piperidin-3-amine
CID 61297087
1-(1-cycloheptylpyrrolidin-3-yl)piperidin-4-amine
CID 80552697
1-(1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxamide
CID 117008143
1-[1-(1-methylazepan-4-yl)pyrrolidin-3-yl]piperidin-4-amine
CID 80552910
1-(1,1-dioxothiolan-3-yl)-N-methylpyrrolidin-3-amine
CID 43315217
(3S)-1-(1-cyclopropylpiperidin-4-yl)pyrrolidin-3-amine
CID 66799053
(3R)-3-morpholin-4-ylthiolane 1,1-dioxide
CID 7072045
3-[4-(azetidin-3-yl)piperazin-1-yl]thiolane 1,1-dioxide
CID 66203857
(3S)-1-(1,1-dioxothiolan-3-yl)piperidin-3-ol
CID 107226058
1-cyclopropyl-N-(1,1-dioxothiolan-3-yl)piperidin-4-amine
CID 63162610
4-(3-morpholin-4-ylpyrrolidin-1-yl)cyclohexan-1-amine
CID 63169926

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine?
The IUPAC name of 1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine (CID 80552789) is 1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine.
What is the SMILES notation for 1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine?
The canonical SMILES for 1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine is NC1CCN(C2CCN(C3CCS(=O)(=O)C3)C2)CC1.
What is the InChIKey of 1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine?
The InChIKey is DBALVEKHSKGMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S/c14-11-1-5-15(6-2-11)12-3-7-16(9-12)13-4-8-19(17,18)10-13/h11-13H,1-10,14H2.
What are the key properties of 1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine?
1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine has a molecular weight of 287.43 g/mol, XLogP of -0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine is sourced from PubChem (CID 80552789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).