(2S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide

C15H21N3O3S — CID 94058768

IUPAC(2S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
SMILESO=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCC[C@H]1c1ccncc1
InChIInChI=1S/C15H21N3O3S/c19-15(17-10-12-5-9-22(20,21)11-12)18-8-1-2-14(18)13-3-6-16-7-4-13/h3-4,6-7,12,14H,1-2,5,8-11H2,(H,17,19)/t12-,14-/m0/s1
InChIKeyGODRTWXDKWPMQD-JSGCOSHPSA-N
MW323.42 g/mol
LogP1.36
Rot. Bonds3

About (2S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide

(2S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide (PubChem CID 94058768) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is (2S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
PubChem CID94058768
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name(2S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
SMILESO=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCC[C@H]1c1ccncc1
InChIInChI=1S/C15H21N3O3S/c19-15(17-10-12-5-9-22(20,21)11-12)18-8-1-2-14(18)13-3-6-16-7-4-13/h3-4,6-7,12,14H,1-2,5,8-11H2,(H,17,19)/t12-,14-/m0/s1
InChIKeyGODRTWXDKWPMQD-JSGCOSHPSA-N
XLogP1.36
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,4-dioxan-2-ylmethyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 71938899
(2S)-N-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 124831990
(2R)-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 52512945
N-[(4-methylphenyl)methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 47022403
3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-1-methyl-1-(pyridin-4-ylmethyl)urea
CID 94058786
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-pyridin-4-ylpyrrolidine-1-carboxamide
CID 87007306
2-pyridin-4-yl-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-1-carboxamide
CID 51084887
methyl 1-[[[(2R)-2-pyridin-4-ylpyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 124616958
(2R)-N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 94051830
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 94021427
2,2-dimethyl-N-[2-oxo-2-(2-pyridin-4-ylpyrrolidin-1-yl)ethyl]propanamide
CID 86921275
N-(cyclopropylmethyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 75415422

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide (CID 94058768) is (2S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide is O=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCC[C@H]1c1ccncc1.
What is the InChIKey of (2S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide?
The InChIKey is GODRTWXDKWPMQD-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H21N3O3S/c19-15(17-10-12-5-9-22(20,21)11-12)18-8-1-2-14(18)13-3-6-16-7-4-13/h3-4,6-7,12,14H,1-2,5,8-11H2,(H,17,19)/t12-,14-/m0/s1.
What are the key properties of (2S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide?
(2S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide has a molecular weight of 323.42 g/mol, XLogP of 1.36, 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]methyl]-2-pyridin-4-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 94058768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).