(3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid

C14H20N2O3S — CID 81126163

IUPAC(3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(C)NC(=O)N2CCC[C@H](C(=O)O)C2)s1
InChIInChI=1S/C14H20N2O3S/c1-9-5-6-12(20-9)10(2)15-14(19)16-7-3-4-11(8-16)13(17)18/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,15,19)(H,17,18)/t10?,11-/m0/s1
InChIKeyMFDBDSHYCWVWSP-DTIOYNMSSA-N
MW296.39 g/mol
LogP2.62
Rot. Bonds3

About (3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid

(3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 81126163) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is (3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID81126163
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC Name(3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCc1ccc(C(C)NC(=O)N2CCC[C@H](C(=O)O)C2)s1
InChIInChI=1S/C14H20N2O3S/c1-9-5-6-12(20-9)10(2)15-14(19)16-7-3-4-11(8-16)13(17)18/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,15,19)(H,17,18)/t10?,11-/m0/s1
InChIKeyMFDBDSHYCWVWSP-DTIOYNMSSA-N
XLogP2.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(5-methylthiophen-2-yl)ethyl]piperidine-1-carboxamide
CID 113226653
(3S)-1-[1-(4-methylphenyl)ethylcarbamoyl]piperidine-3-carboxylic acid
CID 81119655
2-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-4-carboxylic acid
CID 106744116
1-(1-cyclopropylethylcarbamoyl)piperidine-3-carboxylic acid
CID 43533691
1-[(5-methylthiophen-2-yl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 62056913
1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 18072986
(3R)-1-(1-cyclohexylethylcarbamoyl)piperidine-3-carboxylic acid
CID 81120508
3-methyl-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102782082
cis-(1S,3R)-3-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 114092124
(3R)-1-(1-phenylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 81120555
(3R)-1-[(2R)-2-(5-bromothiophen-2-yl)propanoyl]piperidine-3-carboxylic acid
CID 129382499
1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122012056

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid (CID 81126163) is (3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid is Cc1ccc(C(C)NC(=O)N2CCC[C@H](C(=O)O)C2)s1.
What is the InChIKey of (3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is MFDBDSHYCWVWSP-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-9-5-6-12(20-9)10(2)15-14(19)16-7-3-4-11(8-16)13(17)18/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,15,19)(H,17,18)/t10?,11-/m0/s1.
What are the key properties of (3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid?
(3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 296.39 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(5-methylthiophen-2-yl)ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81126163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).