1-[(3,3-dimethyl-2-methylsulfanylbutyl)carbamoyl]piperidine-4-carboxylic acid

C14H26N2O3S — CID 122009652

IUPAC1-[(3,3-dimethyl-2-methylsulfanylbutyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCSC(CNC(=O)N1CCC(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C14H26N2O3S/c1-14(2,3)11(20-4)9-15-13(19)16-7-5-10(6-8-16)12(17)18/h10-11H,5-9H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyCYHUBSJZDCSWRZ-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.27
Rot. Bonds4

About 1-[(3,3-dimethyl-2-methylsulfanylbutyl)carbamoyl]piperidine-4-carboxylic acid

1-[(3,3-dimethyl-2-methylsulfanylbutyl)carbamoyl]piperidine-4-carboxylic acid (PubChem CID 122009652) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 1-[(3,3-dimethyl-2-methylsulfanylbutyl)carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3,3-dimethyl-2-methylsulfanylbutyl)carbamoyl]piperidine-4-carboxylic acid
PubChem CID122009652
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name1-[(3,3-dimethyl-2-methylsulfanylbutyl)carbamoyl]piperidine-4-carboxylic acid
SMILESCSC(CNC(=O)N1CCC(C(=O)O)CC1)C(C)(C)C
InChIInChI=1S/C14H26N2O3S/c1-14(2,3)11(20-4)9-15-13(19)16-7-5-10(6-8-16)12(17)18/h10-11H,5-9H2,1-4H3,(H,15,19)(H,17,18)
InChIKeyCYHUBSJZDCSWRZ-UHFFFAOYSA-N
XLogP2.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylhexylcarbamoyl)piperidine-4-carboxylic acid
CID 107817441
1-(3-methylsulfanylpropylcarbamoyl)piperidine-4-carboxylic acid
CID 63959215
1-(2-methylpropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 63031885
1-[(4-ethoxy-2-methyl-4-oxobutyl)carbamoyl]piperidine-4-carboxylic acid
CID 122008165
1-(2-chloroethylcarbamoyl)piperidine-4-carboxylic acid
CID 16769941
1-(2-phenoxypropylcarbamoyl)piperidine-4-carboxylic acid
CID 122002152
1-(2-propan-2-yloxyethylcarbamoyl)piperidine-4-carboxylic acid
CID 113450641
1-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106431697
(3S)-1-(2-methylsulfanylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 104861473
1-(2-methoxypropylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 102699573
N-(2,3,3-trimethylbutyl)pyrrolidine-1-carboxamide
CID 115629639
2-[[(4-tert-butylazepane-1-carbonyl)amino]methyl]butanoic acid
CID 65226928

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethyl-2-methylsulfanylbutyl)carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3,3-dimethyl-2-methylsulfanylbutyl)carbamoyl]piperidine-4-carboxylic acid (CID 122009652) is 1-[(3,3-dimethyl-2-methylsulfanylbutyl)carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3,3-dimethyl-2-methylsulfanylbutyl)carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3,3-dimethyl-2-methylsulfanylbutyl)carbamoyl]piperidine-4-carboxylic acid is CSC(CNC(=O)N1CCC(C(=O)O)CC1)C(C)(C)C.
What is the InChIKey of 1-[(3,3-dimethyl-2-methylsulfanylbutyl)carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is CYHUBSJZDCSWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-14(2,3)11(20-4)9-15-13(19)16-7-5-10(6-8-16)12(17)18/h10-11H,5-9H2,1-4H3,(H,15,19)(H,17,18).
What are the key properties of 1-[(3,3-dimethyl-2-methylsulfanylbutyl)carbamoyl]piperidine-4-carboxylic acid?
1-[(3,3-dimethyl-2-methylsulfanylbutyl)carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 302.44 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethyl-2-methylsulfanylbutyl)carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122009652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).