2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid

C12H20N2O3S — CID 80586458

IUPAC2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)NCC2CCCS2)C1
InChIInChI=1S/C12H20N2O3S/c15-11(16)6-9-3-4-14(8-9)12(17)13-7-10-2-1-5-18-10/h9-10H,1-8H2,(H,13,17)(H,15,16)
InChIKeyQHMVSENRGZGBLF-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.39
Rot. Bonds4

About 2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid

2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid (PubChem CID 80586458) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid
PubChem CID80586458
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)NCC2CCCS2)C1
InChIInChI=1S/C12H20N2O3S/c15-11(16)6-9-3-4-14(8-9)12(17)13-7-10-2-1-5-18-10/h9-10H,1-8H2,(H,13,17)(H,15,16)
InChIKeyQHMVSENRGZGBLF-UHFFFAOYSA-N
XLogP1.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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

2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid
CID 81040817
2-[1-[(2-methylcyclopentyl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid
CID 107420016
2-[1-(cyclopropylmethylcarbamoyl)piperidin-4-yl]acetic acid
CID 79608907
2-[1-[(4-methylcyclohexyl)methylcarbamoyl]piperidin-3-yl]acetic acid
CID 63244628
3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 80609392
4-[(2R)-oxolan-2-yl]-N-[[(2S)-thiolan-2-yl]methyl]piperidine-1-carboxamide
CID 99824153
2-[1-[(1-methylpiperidin-3-yl)methylcarbamoyl]piperidin-4-yl]acetic acid
CID 79612545
2-[1-(cyclobutylmethylcarbamoyl)azetidin-3-yl]acetic acid
CID 64616008
4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 80586532
5-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 122123427
3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 106983968
2-methyl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 80586452

Frequently Asked Questions

What is the IUPAC name of 2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid (CID 80586458) is 2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(C(=O)NCC2CCCS2)C1.
What is the InChIKey of 2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is QHMVSENRGZGBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c15-11(16)6-9-3-4-14(8-9)12(17)13-7-10-2-1-5-18-10/h9-10H,1-8H2,(H,13,17)(H,15,16).
What are the key properties of 2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid?
2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 272.37 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 80586458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).