(3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

C15H24N2O2S — CID 72931416

IUPAC(3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCc1nc(C)sc1CN1C[C@@H](C(=O)O)[C@H](C(C)C)C1
InChIInChI=1S/C15H24N2O2S/c1-5-13-14(20-10(4)16-13)8-17-6-11(9(2)3)12(7-17)15(18)19/h9,11-12H,5-8H2,1-4H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyUUXLNUQJYMTRFG-NWDGAFQWSA-N
MW296.44 g/mol
LogP2.80
Rot. Bonds5

About (3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72931416) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is (3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72931416
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name(3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCCc1nc(C)sc1CN1C[C@@H](C(=O)O)[C@H](C(C)C)C1
InChIInChI=1S/C15H24N2O2S/c1-5-13-14(20-10(4)16-13)8-17-6-11(9(2)3)12(7-17)15(18)19/h9,11-12H,5-8H2,1-4H3,(H,18,19)/t11-,12+/m0/s1
InChIKeyUUXLNUQJYMTRFG-NWDGAFQWSA-N
XLogP2.80
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72931416) is (3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is CCc1nc(C)sc1CN1C[C@@H](C(=O)O)[C@H](C(C)C)C1.
What is the InChIKey of (3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is UUXLNUQJYMTRFG-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-5-13-14(20-10(4)16-13)8-17-6-11(9(2)3)12(7-17)15(18)19/h9,11-12H,5-8H2,1-4H3,(H,18,19)/t11-,12+/m0/s1.
What are the key properties of (3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 296.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72931416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).