(2S)-3-methyl-2-(2-propan-2-ylpyrrol-1-yl)butan-1-ol

C12H21NO — CID 642211

IUPAC(2S)-3-methyl-2-(2-propan-2-ylpyrrol-1-yl)butan-1-ol
SMILESCC(C)c1cccn1[C@H](CO)C(C)C
InChIInChI=1S/C12H21NO/c1-9(2)11-6-5-7-13(11)12(8-14)10(3)4/h5-7,9-10,12,14H,8H2,1-4H3/t12-/m1/s1
InChIKeyNXSOMJWSCLYIRT-GFCCVEGCSA-N
MW195.31 g/mol
LogP2.80
Rot. Bonds4

About (2S)-3-methyl-2-(2-propan-2-ylpyrrol-1-yl)butan-1-ol

(2S)-3-methyl-2-(2-propan-2-ylpyrrol-1-yl)butan-1-ol (PubChem CID 642211) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (2S)-3-methyl-2-(2-propan-2-ylpyrrol-1-yl)butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-(2-propan-2-ylpyrrol-1-yl)butan-1-ol
PubChem CID642211
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(2S)-3-methyl-2-(2-propan-2-ylpyrrol-1-yl)butan-1-ol
SMILESCC(C)c1cccn1[C@H](CO)C(C)C
InChIInChI=1S/C12H21NO/c1-9(2)11-6-5-7-13(11)12(8-14)10(3)4/h5-7,9-10,12,14H,8H2,1-4H3/t12-/m1/s1
InChIKeyNXSOMJWSCLYIRT-GFCCVEGCSA-N
XLogP2.80
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(2-propan-2-ylpyrrol-1-yl)butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-(2-propan-2-ylpyrrol-1-yl)butan-1-ol (CID 642211) is (2S)-3-methyl-2-(2-propan-2-ylpyrrol-1-yl)butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-(2-propan-2-ylpyrrol-1-yl)butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-(2-propan-2-ylpyrrol-1-yl)butan-1-ol is CC(C)c1cccn1[C@H](CO)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-(2-propan-2-ylpyrrol-1-yl)butan-1-ol?
The InChIKey is NXSOMJWSCLYIRT-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(2)11-6-5-7-13(11)12(8-14)10(3)4/h5-7,9-10,12,14H,8H2,1-4H3/t12-/m1/s1.
What are the key properties of (2S)-3-methyl-2-(2-propan-2-ylpyrrol-1-yl)butan-1-ol?
(2S)-3-methyl-2-(2-propan-2-ylpyrrol-1-yl)butan-1-ol has a molecular weight of 195.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(2-propan-2-ylpyrrol-1-yl)butan-1-ol is sourced from PubChem (CID 642211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).