4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid

C17H24N2O3S — CID 118387900

IUPAC4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid
SMILESCSc1ccc(COC[C@H]2C[C@@H]2C2CCN(C(=O)O)CC2)nc1
InChIInChI=1S/C17H24N2O3S/c1-23-15-3-2-14(18-9-15)11-22-10-13-8-16(13)12-4-6-19(7-5-12)17(20)21/h2-3,9,12-13,16H,4-8,10-11H2,1H3,(H,20,21)/t13-,16-/m1/s1
InChIKeyJHIUBZPPZMGEGS-CZUORRHYSA-N
MW336.46 g/mol
LogP3.35
Rot. Bonds6

About 4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid

4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid (PubChem CID 118387900) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid
PubChem CID118387900
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid
SMILESCSc1ccc(COC[C@H]2C[C@@H]2C2CCN(C(=O)O)CC2)nc1
InChIInChI=1S/C17H24N2O3S/c1-23-15-3-2-14(18-9-15)11-22-10-13-8-16(13)12-4-6-19(7-5-12)17(20)21/h2-3,9,12-13,16H,4-8,10-11H2,1H3,(H,20,21)/t13-,16-/m1/s1
InChIKeyJHIUBZPPZMGEGS-CZUORRHYSA-N
XLogP3.35
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid (CID 118387900) is 4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid is CSc1ccc(COC[C@H]2C[C@@H]2C2CCN(C(=O)O)CC2)nc1.
What is the InChIKey of 4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid?
The InChIKey is JHIUBZPPZMGEGS-CZUORRHYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-23-15-3-2-14(18-9-15)11-22-10-13-8-16(13)12-4-6-19(7-5-12)17(20)21/h2-3,9,12-13,16H,4-8,10-11H2,1H3,(H,20,21)/t13-,16-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid?
4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid has a molecular weight of 336.46 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-[(5-methylsulfanyl-2-pyridinyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118387900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).