tert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate

C18H25NO2 — CID 102295144

IUPACtert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate
SMILESCCC1=C[C@](Cc2ccccc2)(C(=O)OC(C)(C)C)NC1
InChIInChI=1S/C18H25NO2/c1-5-14-11-18(19-13-14,16(20)21-17(2,3)4)12-15-9-7-6-8-10-15/h6-11,19H,5,12-13H2,1-4H3/t18-/m0/s1
InChIKeyHZHXQXXNQJTYOB-SFHVURJKSA-N
MW287.40 g/mol
LogP3.25
Rot. Bonds4

About tert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate

tert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate (PubChem CID 102295144) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is tert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate
PubChem CID102295144
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nametert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate
SMILESCCC1=C[C@](Cc2ccccc2)(C(=O)OC(C)(C)C)NC1
InChIInChI=1S/C18H25NO2/c1-5-14-11-18(19-13-14,16(20)21-17(2,3)4)12-15-9-7-6-8-10-15/h6-11,19H,5,12-13H2,1-4H3/t18-/m0/s1
InChIKeyHZHXQXXNQJTYOB-SFHVURJKSA-N
XLogP3.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1(S)-Ethoxycarbonyl-3-phenylpropyl]-L-alanine
CID 5702571
Acetyl-L-phenylalanine ethyl ester
CID 94229
tert-butyl (2S)-2-amino-3-phenylpropanoate
CID 6931633
L-Phenylalanine, 1,1-dimethylethyl ester, hydrochloride (1:1)
CID 11459563
(S)-alpha-[[(1,1-dimethylethoxy)carbonyl]amino]-4-(2-propenyl)benzenepropanoic acid methyl ester
CID 14560595
Ethyl 2-acetamido-3-phenylpropanoate
CID 600541
Methyl n-acetyl-d-phenylalaninate
CID 704003
tert-butyl (2S)-2-[[2-(tert-butoxycarbonylamino)acetyl]amino]-3-phenyl-propanoate
CID 15288273
Boc-L-phenylalanine methyl ester
CID 9882138
tert-butyl 3-phenyl-L-alaninate hydrochloride
CID 3084217
dimethyl (2R,5R)-5-benzyl-2-methyl-2H-pyrrole-1,5-dicarboxylate
CID 5459719
methyl (2R,5R)-1-acetyl-5-benzyl-2-methyl-2H-pyrrole-5-carboxylate
CID 5459717

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate?
The IUPAC name of tert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate (CID 102295144) is tert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate is CCC1=C[C@](Cc2ccccc2)(C(=O)OC(C)(C)C)NC1.
What is the InChIKey of tert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate?
The InChIKey is HZHXQXXNQJTYOB-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25NO2/c1-5-14-11-18(19-13-14,16(20)21-17(2,3)4)12-15-9-7-6-8-10-15/h6-11,19H,5,12-13H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate?
tert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-benzyl-3-ethyl-1,2-dihydropyrrole-5-carboxylate is sourced from PubChem (CID 102295144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).