(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

C14H22N2O2S — CID 72840691

IUPAC(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCc1nc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cs1
InChIInChI=1S/C14H22N2O2S/c1-4-13-15-10(8-19-13)5-16-6-11(9(2)3)12(7-16)14(17)18/h8-9,11-12H,4-7H2,1-3H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyDASNZHQGPQNDFW-NWDGAFQWSA-N
MW282.41 g/mol
LogP2.49
Rot. Bonds5

About (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72840691) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72840691
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCc1nc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cs1
InChIInChI=1S/C14H22N2O2S/c1-4-13-15-10(8-19-13)5-16-6-11(9(2)3)12(7-16)14(17)18/h8-9,11-12H,4-7H2,1-3H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyDASNZHQGPQNDFW-NWDGAFQWSA-N
XLogP2.49
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98534340
(3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 133138539
2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]acetic acid
CID 64617728
(3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72931416
methyl (2R,6R)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-methylmorpholine-2-carboxylate
CID 97059746
(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67998457
(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72907448
2-ethyl-4-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,3-thiazole
CID 95338960
2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119864313
5-methyl-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122120995
(3R,4R)-4-cyclopropyl-1-[2-(2-ethyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120978523
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708193

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72840691) is (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is CCc1nc(CN2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cs1.
What is the InChIKey of (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is DASNZHQGPQNDFW-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-4-13-15-10(8-19-13)5-16-6-11(9(2)3)12(7-16)14(17)18/h8-9,11-12H,4-7H2,1-3H3,(H,17,18)/t11-,12+/m0/s1.
What are the key properties of (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 282.41 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72840691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).