1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol

C13H22N2OS — CID 103748001

IUPAC1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(Cc2nc(C(C)(C)C)cs2)C1
InChIInChI=1S/C13H22N2OS/c1-12(2,3)10-8-17-11(14-10)7-15-6-5-13(4,16)9-15/h8,16H,5-7,9H2,1-4H3
InChIKeyDQERZAXVDPNYSL-UHFFFAOYSA-N
MW254.40 g/mol
LogP2.40
Rot. Bonds2

About 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol

1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol (PubChem CID 103748001) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol
PubChem CID103748001
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol
SMILESCC1(O)CCN(Cc2nc(C(C)(C)C)cs2)C1
InChIInChI=1S/C13H22N2OS/c1-12(2,3)10-8-17-11(14-10)7-15-6-5-13(4,16)9-15/h8,16H,5-7,9H2,1-4H3
InChIKeyDQERZAXVDPNYSL-UHFFFAOYSA-N
XLogP2.40
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpiperidin-3-ol
CID 113343942
3-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-methylpyrrolidin-3-ol
CID 79820547
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-N-methylpiperidin-4-amine
CID 119923466
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-amine;dihydrochloride
CID 119917529
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598708
4-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-propylazepan-4-ol
CID 79827475
4-tert-butyl-2-(1,4-diazepan-1-ylmethyl)-1,3-thiazole;dihydrochloride
CID 119906320
2-[[3-(bromomethyl)pyrrolidin-1-yl]methyl]-4-tert-butyl-1,3-thiazole
CID 80690042
N-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
CID 104931022
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3,5,5-tetramethylcyclohexan-1-ol
CID 115999371
2-[(4-bromo-3-methylpiperidin-1-yl)methyl]-4-tert-butyl-1,3-thiazole
CID 114682340
N-[4-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 103728439

Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol?
The IUPAC name of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol (CID 103748001) is 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol.
What is the SMILES notation for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol?
The canonical SMILES for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol is CC1(O)CCN(Cc2nc(C(C)(C)C)cs2)C1.
What is the InChIKey of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol?
The InChIKey is DQERZAXVDPNYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-12(2,3)10-8-17-11(14-10)7-15-6-5-13(4,16)9-15/h8,16H,5-7,9H2,1-4H3.
What are the key properties of 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol?
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol has a molecular weight of 254.40 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 103748001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).