2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid

C28H34N2O7 — CID 172873845

IUPAC2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(C2CC2)cc1.O=C(O)C1CCCN1
InChIInChI=1S/C23H25NO5.C5H9NO2/c24-11-17-8-7-16(23-22(28)21(27)20(26)19(12-25)29-23)10-18(17)9-13-1-3-14(4-2-13)15-5-6-15;7-5(8)4-2-1-3-6-4/h1-4,7-8,10,15,19-23,25-28H,5-6,9,12H2;4,6H,1-3H2,(H,7,8)
InChIKeyUWKBFNWQMSGEPG-UHFFFAOYSA-N
MW510.59 g/mol
LogP1.36
Rot. Bonds6

About 2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid

2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid (PubChem CID 172873845) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid
PubChem CID172873845
Molecular FormulaC28H34N2O7
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC Name2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(C2CC2)cc1.O=C(O)C1CCCN1
InChIInChI=1S/C23H25NO5.C5H9NO2/c24-11-17-8-7-16(23-22(28)21(27)20(26)19(12-25)29-23)10-18(17)9-13-1-3-14(4-2-13)15-5-6-15;7-5(8)4-2-1-3-6-4/h1-4,7-8,10,15,19-23,25-28H,5-6,9,12H2;4,6H,1-3H2,(H,7,8)
InChIKeyUWKBFNWQMSGEPG-UHFFFAOYSA-N
XLogP1.36
TPSA163.27 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 51.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24862817
2-[(4-cyclopentylphenyl)methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143526179
2-benzyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24771636
2-[[4-(hydroxymethyl)phenyl]methyl]-4-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143574228
2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 155198759
2-[[4-(2-hydroxy-2-methylpropyl)phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24771687
2-[[4-(2-methylcyclopropyl)phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 154984573
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-[4-(1-deuteriocyclopropyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S)-pyrrolidine-2-carboxylic acid
CID 159118578
2-[[4-(1-acetylpiperidin-4-yl)oxyphenyl]methyl]-4-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143726285
2-[(4-methylsulfonylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24862899
2-[[4-(1-hydroxycyclopropyl)phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24862894
2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24867204

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid?
The IUPAC name of 2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid (CID 172873845) is 2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid?
The canonical SMILES for 2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid is N#Cc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(C2CC2)cc1.O=C(O)C1CCCN1.
What is the InChIKey of 2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid?
The InChIKey is UWKBFNWQMSGEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5.C5H9NO2/c24-11-17-8-7-16(23-22(28)21(27)20(26)19(12-25)29-23)10-18(17)9-13-1-3-14(4-2-13)15-5-6-15;7-5(8)4-2-1-3-6-4/h1-4,7-8,10,15,19-23,25-28H,5-6,9,12H2;4,6H,1-3H2,(H,7,8).
What are the key properties of 2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid?
2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid has a molecular weight of 510.59 g/mol, XLogP of 1.36, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropylphenyl)methyl]-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile;pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 172873845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).