2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid

C12H20N2O5S — CID 81040817

IUPAC2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)NCC2CCCS2(=O)=O)C1
InChIInChI=1S/C12H20N2O5S/c15-11(16)6-9-3-4-14(8-9)12(17)13-7-10-2-1-5-20(10,18)19/h9-10H,1-8H2,(H,13,17)(H,15,16)
InChIKeyLLAIPRTZZHRDKQ-UHFFFAOYSA-N
MW304.37 g/mol
LogP0.07
Rot. Bonds4

About 2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid

2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid (PubChem CID 81040817) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid
PubChem CID81040817
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)NCC2CCCS2(=O)=O)C1
InChIInChI=1S/C12H20N2O5S/c15-11(16)6-9-3-4-14(8-9)12(17)13-7-10-2-1-5-20(10,18)19/h9-10H,1-8H2,(H,13,17)(H,15,16)
InChIKeyLLAIPRTZZHRDKQ-UHFFFAOYSA-N
XLogP0.07
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid
CID 80586458
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
2-[1-[(1-methylpiperidin-3-yl)methylcarbamoyl]piperidin-4-yl]acetic acid
CID 79612545
2-[1-(cyclobutylmethylcarbamoyl)azetidin-3-yl]acetic acid
CID 64616008
1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 81039875
1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]azepane-2-carboxylic acid
CID 81041913
2-[1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]pyrrolidin-3-yl]acetic acid
CID 106431600
2-[1-[2-(dimethylcarbamoylamino)ethylcarbamoyl]piperidin-3-yl]acetic acid
CID 83113670
2-[1-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]acetic acid
CID 112626827
N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide
CID 81046326

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid (CID 81040817) is 2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid is O=C(O)CC1CCN(C(=O)NCC2CCCS2(=O)=O)C1.
What is the InChIKey of 2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is LLAIPRTZZHRDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c15-11(16)6-9-3-4-14(8-9)12(17)13-7-10-2-1-5-20(10,18)19/h9-10H,1-8H2,(H,13,17)(H,15,16).
What are the key properties of 2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid?
2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 304.37 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1,1-dioxothiolan-2-yl)methylcarbamoyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 81040817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).