(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylic acid;formic acid

C15H21N3O6S — CID 163341719

IUPAC(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylic acid;formic acid
SMILESCc1nsnc1C(=O)N1CC[C@H](O)[C@](CC2CC2)(C(=O)O)C1.O=CO
InChIInChI=1S/C14H19N3O4S.CH2O2/c1-8-11(16-22-15-8)12(19)17-5-4-10(18)14(7-17,13(20)21)6-9-2-3-9;2-1-3/h9-10,18H,2-7H2,1H3,(H,20,21);1H,(H,2,3)/t10-,14+;/m0./s1
InChIKeyMNNLPSJVKDGZDK-IMVWOWLCSA-N
MW371.42 g/mol
LogP0.63
Rot. Bonds4

About (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylic acid;formic acid

(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylic acid;formic acid (PubChem CID 163341719) has the molecular formula C15H21N3O6S and a molecular weight of 371.42 g/mol. Its IUPAC name is (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylic acid;formic acid.

Molecular Properties

Compound Name(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylic acid;formic acid
PubChem CID163341719
Molecular FormulaC15H21N3O6S
Molecular Weight371.42 g/mol
Exact Mass371.12
IUPAC Name(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylic acid;formic acid
SMILESCc1nsnc1C(=O)N1CC[C@H](O)[C@](CC2CC2)(C(=O)O)C1.O=CO
InChIInChI=1S/C14H19N3O4S.CH2O2/c1-8-11(16-22-15-8)12(19)17-5-4-10(18)14(7-17,13(20)21)6-9-2-3-9;2-1-3/h9-10,18H,2-7H2,1H3,(H,20,21);1H,(H,2,3)/t10-,14+;/m0./s1
InChIKeyMNNLPSJVKDGZDK-IMVWOWLCSA-N
XLogP0.63
TPSA140.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 165427577
(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 135093855
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
CID 155919788
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid
CID 156583918
[1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 138810944
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(1H-pyrazolo[5,4-b]pyridine-6-carbonyl)piperidine-3-carboxylic acid
CID 165423122
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 155915373
(3R,4S)-3-(cyclopropylmethyl)-1-(4-fluoro-2-methoxybenzoyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155913557
(3R,4S)-1-(4-chloro-2-methoxybenzoyl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155910252
[4-(1,2-dihydroxyethyl)piperidin-1-yl]-(4-methyl-1,2,5-thiadiazol-3-yl)methanone
CID 137338018
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid;formic acid
CID 163341431
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)piperidine-3-carboxylic acid
CID 155912833

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylic acid;formic acid?
The IUPAC name of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylic acid;formic acid (CID 163341719) is (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylic acid;formic acid.
What is the SMILES notation for (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylic acid;formic acid?
The canonical SMILES for (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylic acid;formic acid is Cc1nsnc1C(=O)N1CC[C@H](O)[C@](CC2CC2)(C(=O)O)C1.O=CO.
What is the InChIKey of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylic acid;formic acid?
The InChIKey is MNNLPSJVKDGZDK-IMVWOWLCSA-N. The full InChI is InChI=1S/C14H19N3O4S.CH2O2/c1-8-11(16-22-15-8)12(19)17-5-4-10(18)14(7-17,13(20)21)6-9-2-3-9;2-1-3/h9-10,18H,2-7H2,1H3,(H,20,21);1H,(H,2,3)/t10-,14+;/m0./s1.
What are the key properties of (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylic acid;formic acid?
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylic acid;formic acid has a molecular weight of 371.42 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-1,2,5-thiadiazole-3-carbonyl)piperidine-3-carboxylic acid;formic acid is sourced from PubChem (CID 163341719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).