(3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3H-pyrrole-3,4-diol

C11H19NO2 — CID 163444700

IUPAC(3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3H-pyrrole-3,4-diol
SMILESCC(C)=C1N=C(C(C)C)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C11H19NO2/c1-6(2)8-10(13)11(5,14)9(12-8)7(3)4/h7,10,13-14H,1-5H3/t10-,11+/m1/s1
InChIKeyBBNFEMCJUDPUHY-MNOVXSKESA-N
MW197.28 g/mol
LogP1.50
Rot. Bonds1

About (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3H-pyrrole-3,4-diol

(3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3H-pyrrole-3,4-diol (PubChem CID 163444700) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3H-pyrrole-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3H-pyrrole-3,4-diol
PubChem CID163444700
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3H-pyrrole-3,4-diol
SMILESCC(C)=C1N=C(C(C)C)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C11H19NO2/c1-6(2)8-10(13)11(5,14)9(12-8)7(3)4/h7,10,13-14H,1-5H3/t10-,11+/m1/s1
InChIKeyBBNFEMCJUDPUHY-MNOVXSKESA-N
XLogP1.50
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3H-pyrrole-3,4-diol?
The IUPAC name of (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3H-pyrrole-3,4-diol (CID 163444700) is (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3H-pyrrole-3,4-diol.
What is the SMILES notation for (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3H-pyrrole-3,4-diol?
The canonical SMILES for (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3H-pyrrole-3,4-diol is CC(C)=C1N=C(C(C)C)[C@](C)(O)[C@@H]1O.
What is the InChIKey of (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3H-pyrrole-3,4-diol?
The InChIKey is BBNFEMCJUDPUHY-MNOVXSKESA-N. The full InChI is InChI=1S/C11H19NO2/c1-6(2)8-10(13)11(5,14)9(12-8)7(3)4/h7,10,13-14H,1-5H3/t10-,11+/m1/s1.
What are the key properties of (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3H-pyrrole-3,4-diol?
(3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3H-pyrrole-3,4-diol has a molecular weight of 197.28 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3H-pyrrole-3,4-diol is sourced from PubChem (CID 163444700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).