(3S)-1-[(5-propan-2-ylthiophen-2-yl)methyl]pyrrolidin-3-ol

C12H19NOS — CID 171586281

IUPAC(3S)-1-[(5-propan-2-ylthiophen-2-yl)methyl]pyrrolidin-3-ol
SMILESCC(C)c1ccc(CN2CC[C@H](O)C2)s1
InChIInChI=1S/C12H19NOS/c1-9(2)12-4-3-11(15-12)8-13-6-5-10(14)7-13/h3-4,9-10,14H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyKSYPNBIWMCBWEE-JTQLQIEISA-N
MW225.36 g/mol
LogP2.44
Rot. Bonds3

About (3S)-1-[(5-propan-2-ylthiophen-2-yl)methyl]pyrrolidin-3-ol

(3S)-1-[(5-propan-2-ylthiophen-2-yl)methyl]pyrrolidin-3-ol (PubChem CID 171586281) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is (3S)-1-[(5-propan-2-ylthiophen-2-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(5-propan-2-ylthiophen-2-yl)methyl]pyrrolidin-3-ol
PubChem CID171586281
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name(3S)-1-[(5-propan-2-ylthiophen-2-yl)methyl]pyrrolidin-3-ol
SMILESCC(C)c1ccc(CN2CC[C@H](O)C2)s1
InChIInChI=1S/C12H19NOS/c1-9(2)12-4-3-11(15-12)8-13-6-5-10(14)7-13/h3-4,9-10,14H,5-8H2,1-2H3/t10-/m0/s1
InChIKeyKSYPNBIWMCBWEE-JTQLQIEISA-N
XLogP2.44
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(5-methylthiophen-2-yl)methyl]pyrrolidin-3-ol
CID 103882959
1-[4-[(5-propan-2-ylthiophen-2-yl)methyl]piperazin-1-yl]ethanone
CID 170151285
(3R)-1-[[5-(aminomethyl)thiophen-2-yl]methyl]piperidin-3-ol
CID 167916543
(3S)-1-[(5-bromo-4-methylthiophen-2-yl)methyl]pyrrolidin-3-ol
CID 103882978
1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 62916311
1-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-ol
CID 104517036
(3S)-1-[(4-bromophenyl)methyl]pyrrolidin-3-ol
CID 59424626
(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperidin-3-ol
CID 31015770
(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-ol
CID 103881907
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
1-[(2,6-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 115532407
1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-ol
CID 62917538

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(5-propan-2-ylthiophen-2-yl)methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[(5-propan-2-ylthiophen-2-yl)methyl]pyrrolidin-3-ol (CID 171586281) is (3S)-1-[(5-propan-2-ylthiophen-2-yl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[(5-propan-2-ylthiophen-2-yl)methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[(5-propan-2-ylthiophen-2-yl)methyl]pyrrolidin-3-ol is CC(C)c1ccc(CN2CC[C@H](O)C2)s1.
What is the InChIKey of (3S)-1-[(5-propan-2-ylthiophen-2-yl)methyl]pyrrolidin-3-ol?
The InChIKey is KSYPNBIWMCBWEE-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19NOS/c1-9(2)12-4-3-11(15-12)8-13-6-5-10(14)7-13/h3-4,9-10,14H,5-8H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-1-[(5-propan-2-ylthiophen-2-yl)methyl]pyrrolidin-3-ol?
(3S)-1-[(5-propan-2-ylthiophen-2-yl)methyl]pyrrolidin-3-ol has a molecular weight of 225.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(5-propan-2-ylthiophen-2-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 171586281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).