2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid

C12H20N2O3S — CID 80586452

IUPAC2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)NCC1CCCS1
InChIInChI=1S/C12H20N2O3S/c1-8-10(11(15)16)4-5-14(8)12(17)13-7-9-3-2-6-18-9/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyKFDNFWBNUWYIMZ-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.39
Rot. Bonds3

About 2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid

2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid (PubChem CID 80586452) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
PubChem CID80586452
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)NCC1CCCS1
InChIInChI=1S/C12H20N2O3S/c1-8-10(11(15)16)4-5-14(8)12(17)13-7-9-3-2-6-18-9/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16)
InChIKeyKFDNFWBNUWYIMZ-UHFFFAOYSA-N
XLogP1.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-2-carboxylic acid
CID 107071782
2-methyl-1-[(1-methylpiperidin-4-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79383205
2-methyl-1-[(5-oxopyrrolidin-2-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79383612
2-methyl-1-(oxan-4-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 79383290
(2S,4S)-4-hydroxy-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 80586456
2-(thiolan-2-ylmethylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890515
5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 122123427
2-methyl-1-[[3-(methylamino)-3-oxopropyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 79383362
1-[2-(dimethylcarbamoylamino)ethylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 83112725
4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 80586532
1-[3-(cyclopropylamino)propylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382716
1-(2-methoxypropylcarbamoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 102699792

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid (CID 80586452) is 2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)NCC1CCCS1.
What is the InChIKey of 2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KFDNFWBNUWYIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-8-10(11(15)16)4-5-14(8)12(17)13-7-9-3-2-6-18-9/h8-10H,2-7H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 272.37 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 80586452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).