[1-(cyclopropylmethylsulfonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone

C13H23N3O3S — CID 64989078

IUPAC[1-(cyclopropylmethylsulfonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESO=C(C1CCCN1S(=O)(=O)CC1CC1)N1CCNCC1
InChIInChI=1S/C13H23N3O3S/c17-13(15-8-5-14-6-9-15)12-2-1-7-16(12)20(18,19)10-11-3-4-11/h11-12,14H,1-10H2
InChIKeyXLGZZAKTWCEDQD-UHFFFAOYSA-N
MW301.41 g/mol
LogP-0.38
Rot. Bonds4

About [1-(cyclopropylmethylsulfonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone

[1-(cyclopropylmethylsulfonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone (PubChem CID 64989078) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is [1-(cyclopropylmethylsulfonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[1-(cyclopropylmethylsulfonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
PubChem CID64989078
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name[1-(cyclopropylmethylsulfonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
SMILESO=C(C1CCCN1S(=O)(=O)CC1CC1)N1CCNCC1
InChIInChI=1S/C13H23N3O3S/c17-13(15-8-5-14-6-9-15)12-2-1-7-16(12)20(18,19)10-11-3-4-11/h11-12,14H,1-10H2
InChIKeyXLGZZAKTWCEDQD-UHFFFAOYSA-N
XLogP-0.38
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(cyclopropylmethylsulfonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [1-(cyclopropylmethylsulfonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone (CID 64989078) is [1-(cyclopropylmethylsulfonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [1-(cyclopropylmethylsulfonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [1-(cyclopropylmethylsulfonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone is O=C(C1CCCN1S(=O)(=O)CC1CC1)N1CCNCC1.
What is the InChIKey of [1-(cyclopropylmethylsulfonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is XLGZZAKTWCEDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c17-13(15-8-5-14-6-9-15)12-2-1-7-16(12)20(18,19)10-11-3-4-11/h11-12,14H,1-10H2.
What are the key properties of [1-(cyclopropylmethylsulfonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone?
[1-(cyclopropylmethylsulfonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 301.41 g/mol, XLogP of -0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclopropylmethylsulfonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 64989078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).