(3S)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol

C11H19NO2 — CID 135036875

IUPAC(3S)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol
SMILESCC[C@H](O)C(C)(C)C(O)n1cccc1
InChIInChI=1S/C11H19NO2/c1-4-9(13)11(2,3)10(14)12-7-5-6-8-12/h5-10,13-14H,4H2,1-3H3/t9-,10?/m0/s1
InChIKeyBNSFDTKAAAOTPW-RGURZIINSA-N
MW197.28 g/mol
LogP1.78
Rot. Bonds4

About (3S)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol

(3S)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol (PubChem CID 135036875) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol
PubChem CID135036875
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(3S)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol
SMILESCC[C@H](O)C(C)(C)C(O)n1cccc1
InChIInChI=1S/C11H19NO2/c1-4-9(13)11(2,3)10(14)12-7-5-6-8-12/h5-10,13-14H,4H2,1-3H3/t9-,10?/m0/s1
InChIKeyBNSFDTKAAAOTPW-RGURZIINSA-N
XLogP1.78
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol?
The IUPAC name of (3S)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol (CID 135036875) is (3S)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol.
What is the SMILES notation for (3S)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol?
The canonical SMILES for (3S)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol is CC[C@H](O)C(C)(C)C(O)n1cccc1.
What is the InChIKey of (3S)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol?
The InChIKey is BNSFDTKAAAOTPW-RGURZIINSA-N. The full InChI is InChI=1S/C11H19NO2/c1-4-9(13)11(2,3)10(14)12-7-5-6-8-12/h5-10,13-14H,4H2,1-3H3/t9-,10?/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol?
(3S)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol has a molecular weight of 197.28 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-1-pyrrol-1-ylpentane-1,3-diol is sourced from PubChem (CID 135036875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).