1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one

C13H25N3O3S — CID 119630905

IUPAC1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one
SMILESNCC1CCCN1C(=O)CCCS(=O)(=O)N1CCCC1
InChIInChI=1S/C13H25N3O3S/c14-11-12-5-3-9-16(12)13(17)6-4-10-20(18,19)15-7-1-2-8-15/h12H,1-11,14H2
InChIKeyZNYNCIUYZWNMNA-UHFFFAOYSA-N
MW303.43 g/mol
LogP0.14
Rot. Bonds6

About 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one (PubChem CID 119630905) has the molecular formula C13H25N3O3S and a molecular weight of 303.43 g/mol. Its IUPAC name is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one
PubChem CID119630905
Molecular FormulaC13H25N3O3S
Molecular Weight303.43 g/mol
Exact Mass303.16
IUPAC Name1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one
SMILESNCC1CCCN1C(=O)CCCS(=O)(=O)N1CCCC1
InChIInChI=1S/C13H25N3O3S/c14-11-12-5-3-9-16(12)13(17)6-4-10-20(18,19)15-7-1-2-8-15/h12H,1-11,14H2
InChIKeyZNYNCIUYZWNMNA-UHFFFAOYSA-N
XLogP0.14
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one?
The IUPAC name of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one (CID 119630905) is 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one is NCC1CCCN1C(=O)CCCS(=O)(=O)N1CCCC1.
What is the InChIKey of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one?
The InChIKey is ZNYNCIUYZWNMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3S/c14-11-12-5-3-9-16(12)13(17)6-4-10-20(18,19)15-7-1-2-8-15/h12H,1-11,14H2.
What are the key properties of 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one?
1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one has a molecular weight of 303.43 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)pyrrolidin-1-yl]-4-pyrrolidin-1-ylsulfonylbutan-1-one is sourced from PubChem (CID 119630905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).