(3S,4S)-4-methyl-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrrolidin-3-ol

C11H18N2OS — CID 133123338

IUPAC(3S,4S)-4-methyl-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrrolidin-3-ol
SMILESCC(C)[C@@]1(O)CN(c2nccs2)C[C@@H]1C
InChIInChI=1S/C11H18N2OS/c1-8(2)11(14)7-13(6-9(11)3)10-12-4-5-15-10/h4-5,8-9,14H,6-7H2,1-3H3/t9-,11-/m0/s1
InChIKeyDOXIFTRZAXCJOI-ONGXEEELSA-N
MW226.34 g/mol
LogP1.99
Rot. Bonds2

About (3S,4S)-4-methyl-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrrolidin-3-ol

(3S,4S)-4-methyl-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrrolidin-3-ol (PubChem CID 133123338) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is (3S,4S)-4-methyl-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-methyl-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrrolidin-3-ol
PubChem CID133123338
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name(3S,4S)-4-methyl-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrrolidin-3-ol
SMILESCC(C)[C@@]1(O)CN(c2nccs2)C[C@@H]1C
InChIInChI=1S/C11H18N2OS/c1-8(2)11(14)7-13(6-9(11)3)10-12-4-5-15-10/h4-5,8-9,14H,6-7H2,1-3H3/t9-,11-/m0/s1
InChIKeyDOXIFTRZAXCJOI-ONGXEEELSA-N
XLogP1.99
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-methyl-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrrolidin-3-ol (CID 133123338) is (3S,4S)-4-methyl-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-methyl-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-methyl-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrrolidin-3-ol is CC(C)[C@@]1(O)CN(c2nccs2)C[C@@H]1C.
What is the InChIKey of (3S,4S)-4-methyl-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrrolidin-3-ol?
The InChIKey is DOXIFTRZAXCJOI-ONGXEEELSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-8(2)11(14)7-13(6-9(11)3)10-12-4-5-15-10/h4-5,8-9,14H,6-7H2,1-3H3/t9-,11-/m0/s1.
What are the key properties of (3S,4S)-4-methyl-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrrolidin-3-ol?
(3S,4S)-4-methyl-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrrolidin-3-ol has a molecular weight of 226.34 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-3-propan-2-yl-1-(1,3-thiazol-2-yl)pyrrolidin-3-ol is sourced from PubChem (CID 133123338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).