2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

C12H18N2O4S — CID 65498230

IUPAC2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESN#CCC1(CN(CC(=O)O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H18N2O4S/c13-5-4-12(2-3-12)9-14(7-11(15)16)10-1-6-19(17,18)8-10/h10H,1-4,6-9H2,(H,15,16)
InChIKeyQELZFQBBHYRXDO-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.25
Rot. Bonds6

About 2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid

2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (PubChem CID 65498230) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
PubChem CID65498230
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
SMILESN#CCC1(CN(CC(=O)O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H18N2O4S/c13-5-4-12(2-3-12)9-14(7-11(15)16)10-1-6-19(17,18)8-10/h10H,1-4,6-9H2,(H,15,16)
InChIKeyQELZFQBBHYRXDO-UHFFFAOYSA-N
XLogP0.25
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid with MolForge

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Related Compounds

2-[(3-cyano-3-methylbutyl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65253632
2-[cyclobutylmethyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65459687
2-[but-2-ynyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 62312163
2-[(1,1-dioxothiolan-3-yl)-(3-fluoropropyl)amino]acetic acid
CID 81114361
2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60838541
2-[(1,1-dioxothiolan-3-yl)-[2-(ethylamino)-2-oxoethyl]amino]acetic acid
CID 60838538
2-[(1,1-dioxothiolan-3-yl)-(3-methylbut-3-enyl)amino]acetic acid
CID 114473118
2-[(1,1-dioxothiolan-3-yl)-heptylamino]acetic acid
CID 60840580
2-[(1,1-dioxothiolan-3-yl)-(2-phenylethyl)amino]acetic acid
CID 60838540
2-[(1,1-dioxothiolan-3-yl)-(oxan-2-ylmethyl)amino]acetic acid
CID 60839895
2-[(3,5-dichlorophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 65059584
2-[(3-cyanopyrazin-2-yl)-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 62673900

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The IUPAC name of 2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid (CID 65498230) is 2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid.
What is the SMILES notation for 2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The canonical SMILES for 2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is N#CCC1(CN(CC(=O)O)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
The InChIKey is QELZFQBBHYRXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c13-5-4-12(2-3-12)9-14(7-11(15)16)10-1-6-19(17,18)8-10/h10H,1-4,6-9H2,(H,15,16).
What are the key properties of 2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid?
2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid has a molecular weight of 286.35 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(cyanomethyl)cyclopropyl]methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid is sourced from PubChem (CID 65498230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).