(3S)-3-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]pyrrolidin-3-ol

C12H21N3O2S — CID 95861655

IUPAC(3S)-3-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]pyrrolidin-3-ol
SMILESCOCCN(Cc1nccs1)C[C@]1(O)CCNC1
InChIInChI=1S/C12H21N3O2S/c1-17-6-5-15(8-11-14-4-7-18-11)10-12(16)2-3-13-9-12/h4,7,13,16H,2-3,5-6,8-10H2,1H3/t12-/m0/s1
InChIKeyPGRIIUWGLDRWCB-LBPRGKRZSA-N
MW271.39 g/mol
LogP0.32
Rot. Bonds7

About (3S)-3-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]pyrrolidin-3-ol

(3S)-3-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]pyrrolidin-3-ol (PubChem CID 95861655) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is (3S)-3-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-3-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]pyrrolidin-3-ol
PubChem CID95861655
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name(3S)-3-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]pyrrolidin-3-ol
SMILESCOCCN(Cc1nccs1)C[C@]1(O)CCNC1
InChIInChI=1S/C12H21N3O2S/c1-17-6-5-15(8-11-14-4-7-18-11)10-12(16)2-3-13-9-12/h4,7,13,16H,2-3,5-6,8-10H2,1H3/t12-/m0/s1
InChIKeyPGRIIUWGLDRWCB-LBPRGKRZSA-N
XLogP0.32
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-3-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]pyrrolidin-3-ol (CID 95861655) is (3S)-3-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-3-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-3-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]pyrrolidin-3-ol is COCCN(Cc1nccs1)C[C@]1(O)CCNC1.
What is the InChIKey of (3S)-3-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]pyrrolidin-3-ol?
The InChIKey is PGRIIUWGLDRWCB-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-17-6-5-15(8-11-14-4-7-18-11)10-12(16)2-3-13-9-12/h4,7,13,16H,2-3,5-6,8-10H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]pyrrolidin-3-ol?
(3S)-3-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]pyrrolidin-3-ol has a molecular weight of 271.39 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 95861655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).