4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid

C14H24N2O3S — CID 80586532

IUPAC4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCC2CCCS2)CC1
InChIInChI=1S/C14H24N2O3S/c1-2-14(12(17)18)5-7-16(8-6-14)13(19)15-10-11-4-3-9-20-11/h11H,2-10H2,1H3,(H,15,19)(H,17,18)
InChIKeyWPXXOKLCJTVEIB-UHFFFAOYSA-N
MW300.42 g/mol
LogP2.17
Rot. Bonds4

About 4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid

4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid (PubChem CID 80586532) has the molecular formula C14H24N2O3S and a molecular weight of 300.42 g/mol. Its IUPAC name is 4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
PubChem CID80586532
Molecular FormulaC14H24N2O3S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCC2CCCS2)CC1
InChIInChI=1S/C14H24N2O3S/c1-2-14(12(17)18)5-7-16(8-6-14)13(19)15-10-11-4-3-9-20-11/h11H,2-10H2,1H3,(H,15,19)(H,17,18)
InChIKeyWPXXOKLCJTVEIB-UHFFFAOYSA-N
XLogP2.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-1-(thian-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 80609398
4-ethyl-1-(thiolan-3-ylmethylcarbamoyl)piperidine-4-carboxylic acid
CID 107297605
3-propan-2-yl-1-(thiolan-2-ylmethylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 106983968
3-methyl-1-(thian-2-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 80612003
2-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 80609252
1-[(2-amino-2-oxoethyl)carbamoyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126209
2-[1-(thiolan-2-ylmethylcarbamoyl)pyrrolidin-3-yl]acetic acid
CID 80586458
3-ethyl-N-(thiolan-2-ylmethyl)pyrrolidine-3-carboxamide
CID 80584709
3-ethyl-1-[(2-methylcyclohexyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 63147259
3-ethyl-1-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 79359494
4-ethyl-1-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]piperidine-4-carboxylic acid
CID 63126473
3-[4-(thian-2-ylmethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 80609392

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid (CID 80586532) is 4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)NCC2CCCS2)CC1.
What is the InChIKey of 4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid?
The InChIKey is WPXXOKLCJTVEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3S/c1-2-14(12(17)18)5-7-16(8-6-14)13(19)15-10-11-4-3-9-20-11/h11H,2-10H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid?
4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid has a molecular weight of 300.42 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(thiolan-2-ylmethylcarbamoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 80586532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).