(2S,4R)-4-(sulfanylmethyl)piperidine-2-carboxylic acid

C7H13NO2S — CID 137455013

IUPAC(2S,4R)-4-(sulfanylmethyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](CS)CCN1
InChIInChI=1S/C7H13NO2S/c9-7(10)6-3-5(4-11)1-2-8-6/h5-6,8,11H,1-4H2,(H,9,10)/t5-,6+/m1/s1
InChIKeyWKHMXRFTKGHGOI-RITPCOANSA-N
MW175.25 g/mol
LogP0.37
Rot. Bonds2

About (2S,4R)-4-(sulfanylmethyl)piperidine-2-carboxylic acid

(2S,4R)-4-(sulfanylmethyl)piperidine-2-carboxylic acid (PubChem CID 137455013) has the molecular formula C7H13NO2S and a molecular weight of 175.25 g/mol. Its IUPAC name is (2S,4R)-4-(sulfanylmethyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(sulfanylmethyl)piperidine-2-carboxylic acid
PubChem CID137455013
Molecular FormulaC7H13NO2S
Molecular Weight175.25 g/mol
Exact Mass175.07
IUPAC Name(2S,4R)-4-(sulfanylmethyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](CS)CCN1
InChIInChI=1S/C7H13NO2S/c9-7(10)6-3-5(4-11)1-2-8-6/h5-6,8,11H,1-4H2,(H,9,10)/t5-,6+/m1/s1
InChIKeyWKHMXRFTKGHGOI-RITPCOANSA-N
XLogP0.37
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.25
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-cyclopropylethyl)piperidine-2-carboxylic acid
CID 18446255
(2R,4S)-4-(2-methylpropyl)piperidine-2-carboxylic acid
CID 139957952
(2S)-4-(phosphonomethyl)piperidine-2-carboxylic acid
CID 135373119
4-prop-2-enylpiperidine-2-carboxylic acid
CID 70583739
4-(3-methylbutyl)piperidine-2-carboxylic acid
CID 82397672
(2S,4R)-4-(3-phosphonopropyl)piperidine-2-carboxylic acid
CID 21126371
5-(cyclopropylmethyl)azepane-2-carboxylic acid
CID 18446400
azetidine-2-carboxylic acid;hydrochloride
CID 45358168
(2R,4S)-4-[(E)-3-phosphonoprop-2-enyl]piperidine-2-carboxylic acid
CID 14541469
(2S,6S)-1,5-diazonane-2,6-dicarboxylic acid
CID 70834767
(2S,4S)-4-methylpiperidine-2-carboxylic acid;(2R,4R)-4-methylpiperidine-2-carboxylic acid;dihydrochloride
CID 171921042
4-(thiophen-2-ylmethyl)piperidine-2-carboxylic acid
CID 117258414

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(sulfanylmethyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(sulfanylmethyl)piperidine-2-carboxylic acid (CID 137455013) is (2S,4R)-4-(sulfanylmethyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(sulfanylmethyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(sulfanylmethyl)piperidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](CS)CCN1.
What is the InChIKey of (2S,4R)-4-(sulfanylmethyl)piperidine-2-carboxylic acid?
The InChIKey is WKHMXRFTKGHGOI-RITPCOANSA-N. The full InChI is InChI=1S/C7H13NO2S/c9-7(10)6-3-5(4-11)1-2-8-6/h5-6,8,11H,1-4H2,(H,9,10)/t5-,6+/m1/s1.
What are the key properties of (2S,4R)-4-(sulfanylmethyl)piperidine-2-carboxylic acid?
(2S,4R)-4-(sulfanylmethyl)piperidine-2-carboxylic acid has a molecular weight of 175.25 g/mol, XLogP of 0.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(sulfanylmethyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 137455013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).