[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethyl] 2,3-dihydropyrrole-1-carboxylate

C22H33NO2 — CID 10617371

IUPAC[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethyl] 2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)c1cc(C(C)C)c([C@@H](C)OC(=O)N2C=CCC2)c(C(C)C)c1
InChIInChI=1S/C22H33NO2/c1-14(2)18-12-19(15(3)4)21(20(13-18)16(5)6)17(7)25-22(24)23-10-8-9-11-23/h8,10,12-17H,9,11H2,1-7H3/t17-/m1/s1
InChIKeySPHZCPLUJGUWQN-QGZVFWFLSA-N
MW343.51 g/mol
LogP6.47
Rot. Bonds5

About [(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethyl] 2,3-dihydropyrrole-1-carboxylate

[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethyl] 2,3-dihydropyrrole-1-carboxylate (PubChem CID 10617371) has the molecular formula C22H33NO2 and a molecular weight of 343.51 g/mol. Its IUPAC name is [(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethyl] 2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Name[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethyl] 2,3-dihydropyrrole-1-carboxylate
PubChem CID10617371
Molecular FormulaC22H33NO2
Molecular Weight343.51 g/mol
Exact Mass343.25
IUPAC Name[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethyl] 2,3-dihydropyrrole-1-carboxylate
SMILESCC(C)c1cc(C(C)C)c([C@@H](C)OC(=O)N2C=CCC2)c(C(C)C)c1
InChIInChI=1S/C22H33NO2/c1-14(2)18-12-19(15(3)4)21(20(13-18)16(5)6)17(7)25-22(24)23-10-8-9-11-23/h8,10,12-17H,9,11H2,1-7H3/t17-/m1/s1
InChIKeySPHZCPLUJGUWQN-QGZVFWFLSA-N
XLogP6.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.51
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-5,6,7,8-tetrahydro-3H-pyrrolizine-1-carboxylate
CID 11618501
1,1-bis[2,4,6-tri(propan-2-yl)phenyl]propan-2-one
CID 100949370
(7R,8R)-7-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol
CID 11617702
2-[(1R)-1-[(1Z)-2-methylbuta-1,3-dienoxy]ethyl]-1,3,5-tri(propan-2-yl)benzene
CID 134882548
(1-morpholin-4-yl-1-oxopropan-2-yl) 2-hydroxy-3,5-di(propan-2-yl)benzoate
CID 42903540
2,3-dihydroxy-3-[2,4,6-tri(propan-2-yl)phenyl]propanamide
CID 171869191
2-[1-(3-phenylprop-1-ynoxy)ethyl]-1,3,5-tri(propan-2-yl)benzene
CID 85161066
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2,4,6-tri(propan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 71656711
(1S,2S,3S)-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2-[tri(propan-2-yl)silyloxymethyl]cyclobutane-1-carbaldehyde
CID 134945559
[2,4,6-tri(propan-2-yl)phenyl]borane
CID 14976181
2-hydroxy-3,5-di(propan-2-yl)benzoic acid;zinc
CID 70405598
(1S,6S,7S,8R,8aS)-7,8-dihydroxy-6-(methoxymethoxy)-1-[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
CID 42636502

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethyl] 2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of [(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethyl] 2,3-dihydropyrrole-1-carboxylate (CID 10617371) is [(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethyl] 2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for [(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethyl] 2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for [(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethyl] 2,3-dihydropyrrole-1-carboxylate is CC(C)c1cc(C(C)C)c([C@@H](C)OC(=O)N2C=CCC2)c(C(C)C)c1.
What is the InChIKey of [(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethyl] 2,3-dihydropyrrole-1-carboxylate?
The InChIKey is SPHZCPLUJGUWQN-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H33NO2/c1-14(2)18-12-19(15(3)4)21(20(13-18)16(5)6)17(7)25-22(24)23-10-8-9-11-23/h8,10,12-17H,9,11H2,1-7H3/t17-/m1/s1.
What are the key properties of [(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethyl] 2,3-dihydropyrrole-1-carboxylate?
[(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethyl] 2,3-dihydropyrrole-1-carboxylate has a molecular weight of 343.51 g/mol, XLogP of 6.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[2,4,6-tri(propan-2-yl)phenyl]ethyl] 2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 10617371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).