(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide

C14H25N3O3S — CID 94798779

IUPAC(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C14H25N3O3S/c18-14(15-12-5-9-21(19,20)11-12)17-8-3-4-13(17)10-16-6-1-2-7-16/h12-13H,1-11H2,(H,15,18)/t12-,13-/m0/s1
InChIKeyUZFSGJNQBIHLLX-STQMWFEESA-N
MW315.44 g/mol
LogP0.44
Rot. Bonds3

About (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide

(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 94798779) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID94798779
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C14H25N3O3S/c18-14(15-12-5-9-21(19,20)11-12)17-8-3-4-13(17)10-16-6-1-2-7-16/h12-13H,1-11H2,(H,15,18)/t12-,13-/m0/s1
InChIKeyUZFSGJNQBIHLLX-STQMWFEESA-N
XLogP0.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide (CID 94798779) is (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide is O=C(N[C@H]1CCS(=O)(=O)C1)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is UZFSGJNQBIHLLX-STQMWFEESA-N. The full InChI is InChI=1S/C14H25N3O3S/c18-14(15-12-5-9-21(19,20)11-12)17-8-3-4-13(17)10-16-6-1-2-7-16/h12-13H,1-11H2,(H,15,18)/t12-,13-/m0/s1.
What are the key properties of (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide?
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 315.44 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 94798779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).