(4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid

C7H11NO4S — CID 124638730

IUPAC(4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid
SMILESCCOC(=O)[C@]1(C(=O)O)CNSC1
InChIInChI=1S/C7H11NO4S/c1-2-12-6(11)7(5(9)10)3-8-13-4-7/h8H,2-4H2,1H3,(H,9,10)/t7-/m1/s1
InChIKeyMDYWIBCWALPKGJ-SSDOTTSWSA-N
MW205.23 g/mol
LogP-0.13
Rot. Bonds3

About (4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid

(4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid (PubChem CID 124638730) has the molecular formula C7H11NO4S and a molecular weight of 205.23 g/mol. Its IUPAC name is (4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid
PubChem CID124638730
Molecular FormulaC7H11NO4S
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name(4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid
SMILESCCOC(=O)[C@]1(C(=O)O)CNSC1
InChIInChI=1S/C7H11NO4S/c1-2-12-6(11)7(5(9)10)3-8-13-4-7/h8H,2-4H2,1H3,(H,9,10)/t7-/m1/s1
InChIKeyMDYWIBCWALPKGJ-SSDOTTSWSA-N
XLogP-0.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxycarbonylpiperidine-4-carboxylic acid;hydrobromide
CID 141202240
ethyl 4-acetylpiperidine-4-carboxylate
CID 79001872
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CID 67835245
ethyl 3-methylpyrrolidine-3-carboxylate;hydrochloride
CID 71756654
ethyl 4-acetylpiperidine-4-carboxylate;hydrobromide
CID 141202253
1-O'-(2-aminoethyl) 1-O-ethyl cyclopropane-1,1-dicarboxylate
CID 151131649
4-ethoxycarbonyl-1-[hydroxy(methyl)boranyl]piperidine-4-carboxylic acid
CID 59509497
2-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70318917
ethyl (3S)-3-methylazepane-3-carboxylate
CID 124785367
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308
diethyl (2R,5S)-2,5-dihydroxy-1,4-dithiane-2,5-dicarboxylate
CID 24749363
cis-(1S,2R)-2-ethoxycarbonyl-1,2-dimethylcyclohexane-1-carboxylic acid
CID 175835686

Frequently Asked Questions

What is the IUPAC name of (4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid (CID 124638730) is (4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid is CCOC(=O)[C@]1(C(=O)O)CNSC1.
What is the InChIKey of (4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid?
The InChIKey is MDYWIBCWALPKGJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H11NO4S/c1-2-12-6(11)7(5(9)10)3-8-13-4-7/h8H,2-4H2,1H3,(H,9,10)/t7-/m1/s1.
What are the key properties of (4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid?
(4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid has a molecular weight of 205.23 g/mol, XLogP of -0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-ethoxycarbonyl-1,2-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 124638730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).