(3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3,4-dihydropyrrol-3-ol;2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol

C31H53N3O3 — CID 163735644

IUPAC(3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3,4-dihydropyrrol-3-ol;2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol
SMILESCC(C)=C1CCC(C(C)C)=N1.CC(C)=C1N=C(C(C)C)[C@H](C)[C@H]1O.CC(C)=C1N=C(C(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H19NO.C10H17NO2.C10H17N/c1-6(2)9-8(5)11(13)10(12-9)7(3)4;1-5(2)7-9(12)10(13)8(11-7)6(3)4;1-7(2)9-5-6-10(11-9)8(3)4/h6,8,11,13H,1-5H3;5,9-10,12-13H,1-4H3;7H,5-6H2,1-4H3/t8-,11+;9-,10+;/m00./s1
InChIKeyLDIWPWVJHJKLJF-DSFRFBOOSA-N
MW515.78 g/mol
LogP6.67
Rot. Bonds3

About (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3,4-dihydropyrrol-3-ol;2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol

(3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3,4-dihydropyrrol-3-ol;2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol (PubChem CID 163735644) has the molecular formula C31H53N3O3 and a molecular weight of 515.78 g/mol. Its IUPAC name is (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3,4-dihydropyrrol-3-ol;2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol.

Molecular Properties

Compound Name(3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3,4-dihydropyrrol-3-ol;2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol
PubChem CID163735644
Molecular FormulaC31H53N3O3
Molecular Weight515.78 g/mol
Exact Mass515.41
IUPAC Name(3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3,4-dihydropyrrol-3-ol;2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol
SMILESCC(C)=C1CCC(C(C)C)=N1.CC(C)=C1N=C(C(C)C)[C@H](C)[C@H]1O.CC(C)=C1N=C(C(C)C)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H19NO.C10H17NO2.C10H17N/c1-6(2)9-8(5)11(13)10(12-9)7(3)4;1-5(2)7-9(12)10(13)8(11-7)6(3)4;1-7(2)9-5-6-10(11-9)8(3)4/h6,8,11,13H,1-5H3;5,9-10,12-13H,1-4H3;7H,5-6H2,1-4H3/t8-,11+;9-,10+;/m00./s1
InChIKeyLDIWPWVJHJKLJF-DSFRFBOOSA-N
XLogP6.67
TPSA97.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.78
LogP ≤ 56.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3,4-dihydropyrrol-3-ol;2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol with MolForge

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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-3,4-dihydropyrrol-3-ol;2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol?
The IUPAC name of (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3,4-dihydropyrrol-3-ol;2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol (CID 163735644) is (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3,4-dihydropyrrol-3-ol;2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol.
What is the SMILES notation for (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3,4-dihydropyrrol-3-ol;2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol?
The canonical SMILES for (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3,4-dihydropyrrol-3-ol;2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol is CC(C)=C1CCC(C(C)C)=N1.CC(C)=C1N=C(C(C)C)[C@H](C)[C@H]1O.CC(C)=C1N=C(C(C)C)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3,4-dihydropyrrol-3-ol;2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol?
The InChIKey is LDIWPWVJHJKLJF-DSFRFBOOSA-N. The full InChI is InChI=1S/C11H19NO.C10H17NO2.C10H17N/c1-6(2)9-8(5)11(13)10(12-9)7(3)4;1-5(2)7-9(12)10(13)8(11-7)6(3)4;1-7(2)9-5-6-10(11-9)8(3)4/h6,8,11,13H,1-5H3;5,9-10,12-13H,1-4H3;7H,5-6H2,1-4H3/t8-,11+;9-,10+;/m00./s1.
What are the key properties of (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3,4-dihydropyrrol-3-ol;2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol?
(3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3,4-dihydropyrrol-3-ol;2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol has a molecular weight of 515.78 g/mol, XLogP of 6.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-methyl-5-propan-2-yl-2-propan-2-ylidene-3,4-dihydropyrrol-3-ol;2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol is sourced from PubChem (CID 163735644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).