tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate

C17H23NO4 — CID 134934834

IUPACtert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ccc(C2C=C[C@@H](CO)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-13(11-19)7-10-15(18)12-5-8-14(21-4)9-6-12/h5-10,13,15,19H,11H2,1-4H3/t13-,15?/m0/s1
InChIKeyFAJXYMJYPZGJPF-CFMCSPIPSA-N
MW305.37 g/mol
LogP2.90
Rot. Bonds3

About tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 134934834) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID134934834
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nametert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCOc1ccc(C2C=C[C@@H](CO)N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-13(11-19)7-10-15(18)12-5-8-14(21-4)9-6-12/h5-10,13,15,19H,11H2,1-4H3/t13-,15?/m0/s1
InChIKeyFAJXYMJYPZGJPF-CFMCSPIPSA-N
XLogP2.90
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl (2S,5S)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 101231607
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate
CID 101231596
methyl (2S,5R)-2-(4-methoxyphenyl)-5-methyl-2,5-dihydropyrrole-1-carboxylate
CID 11276678
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 153406776
dimethyl (2S,5R)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1,2-dicarboxylate
CID 101231603
1-O-tert-butyl 2-O-methyl (2S,5R)-5-phenyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 11197438
tert-butyl (2R)-2-(4-methoxyphenyl)-5-oxopyrrolidine-1-carboxylate
CID 24813040
tert-butyl (2S)-2-[(4-methoxyphenyl)methyl]-2,5-dihydropyrrole-1-carboxylate
CID 53310929
tert-butyl (4R)-4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566612
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
(3S,4R)-4-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 2762175

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate (CID 134934834) is tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate is COc1ccc(C2C=C[C@@H](CO)N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is FAJXYMJYPZGJPF-CFMCSPIPSA-N. The full InChI is InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-13(11-19)7-10-15(18)12-5-8-14(21-4)9-6-12/h5-10,13,15,19H,11H2,1-4H3/t13-,15?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hydroxymethyl)-5-(4-methoxyphenyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 134934834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).