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

C30H51N3O4 — CID 162121190

IUPAC2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4S)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol;(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](O)[C@@H]1O.CC(C)=C1N=C(C(C)C)[C@H](O)[C@H]1O
InChIInChI=1S/2C10H17NO2.C10H17N/c2*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/h2*5,9-10,12-13H,1-4H3;7H,5-6H2,1-4H3/t9-,10+;9-,10-;/m00./s1
InChIKeyZHKSIQMDVNPWRO-UDORLVIVSA-N
MW517.76 g/mol
LogP5.40
Rot. Bonds3

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

2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4S)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol (PubChem CID 162121190) has the molecular formula C30H51N3O4 and a molecular weight of 517.76 g/mol. Its IUPAC name is 2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4S)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol.

Molecular Properties

Compound Name2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4S)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol
PubChem CID162121190
Molecular FormulaC30H51N3O4
Molecular Weight517.76 g/mol
Exact Mass517.39
IUPAC Name2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4S)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol;(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](O)[C@@H]1O.CC(C)=C1N=C(C(C)C)[C@H](O)[C@H]1O
InChIInChI=1S/2C10H17NO2.C10H17N/c2*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/h2*5,9-10,12-13H,1-4H3;7H,5-6H2,1-4H3/t9-,10+;9-,10-;/m00./s1
InChIKeyZHKSIQMDVNPWRO-UDORLVIVSA-N
XLogP5.40
TPSA118.00 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.76
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4S)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol;(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 2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4S)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol?
The IUPAC name of 2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4S)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol (CID 162121190) is 2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4S)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol.
What is the SMILES notation for 2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4S)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol?
The canonical SMILES for 2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4S)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol;(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](O)[C@@H]1O.CC(C)=C1N=C(C(C)C)[C@H](O)[C@H]1O.
What is the InChIKey of 2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4S)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol?
The InChIKey is ZHKSIQMDVNPWRO-UDORLVIVSA-N. The full InChI is InChI=1S/2C10H17NO2.C10H17N/c2*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/h2*5,9-10,12-13H,1-4H3;7H,5-6H2,1-4H3/t9-,10+;9-,10-;/m00./s1.
What are the key properties of 2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4S)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol?
2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4S)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol has a molecular weight of 517.76 g/mol, XLogP of 5.40, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole;(3S,4S)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol;(3S,4R)-2-propan-2-yl-5-propan-2-ylidene-3,4-dihydropyrrole-3,4-diol is sourced from PubChem (CID 162121190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).