2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid

C13H22N2O3S — CID 114116892

IUPAC2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid
SMILESCSC1(CNC(=O)N2CCCC(CC(=O)O)C2)CC1
InChIInChI=1S/C13H22N2O3S/c1-19-13(4-5-13)9-14-12(18)15-6-2-3-10(8-15)7-11(16)17/h10H,2-9H2,1H3,(H,14,18)(H,16,17)
InChIKeyKWMQGWNSXDBBSD-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.78
Rot. Bonds5

About 2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid

2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid (PubChem CID 114116892) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid
PubChem CID114116892
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid
SMILESCSC1(CNC(=O)N2CCCC(CC(=O)O)C2)CC1
InChIInChI=1S/C13H22N2O3S/c1-19-13(4-5-13)9-14-12(18)15-6-2-3-10(8-15)7-11(16)17/h10H,2-9H2,1H3,(H,14,18)(H,16,17)
InChIKeyKWMQGWNSXDBBSD-UHFFFAOYSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3-methylsulfanylpropylcarbamoyl)piperidin-3-yl]acetic acid
CID 63958153
2-[1-[(4-methylcyclohexyl)methylcarbamoyl]piperidin-3-yl]acetic acid
CID 63244628
2-[1-[2-(dimethylcarbamoylamino)ethylcarbamoyl]piperidin-3-yl]acetic acid
CID 83113670
2-[1-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidin-3-yl]acetic acid
CID 113472935
2-[1-[[2-(dimethylamino)-2-methylpropyl]carbamoyl]piperidin-3-yl]acetic acid
CID 62677015
1-[[(3-ethylpiperidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312418
2-[1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]azetidin-3-yl]propanoic acid
CID 114117120
2-[1-[2-[cyclopropyl(methyl)amino]ethylcarbamoyl]piperidin-3-yl]acetic acid
CID 62978191
5-methyl-1-[(1-methylsulfanylcyclobutyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123657
2-[(3R)-1-methylpiperidin-3-yl]acetic acid
CID 67245614
2-[1-(cyclohexylcarbamoyl)piperidin-3-yl]acetic acid
CID 62690079
2-[1-(pentan-2-ylcarbamoyl)piperidin-3-yl]acetic acid
CID 62690824

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid (CID 114116892) is 2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid is CSC1(CNC(=O)N2CCCC(CC(=O)O)C2)CC1.
What is the InChIKey of 2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid?
The InChIKey is KWMQGWNSXDBBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-19-13(4-5-13)9-14-12(18)15-6-2-3-10(8-15)7-11(16)17/h10H,2-9H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid?
2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid has a molecular weight of 286.40 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(1-methylsulfanylcyclopropyl)methylcarbamoyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 114116892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).