tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate

C17H23NO3 — CID 131873358

IUPACtert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
SMILESCc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C=O)cc1
InChIInChI=1S/C17H23NO3/c1-12-5-7-13(8-6-12)14-9-10-18(15(14)11-19)16(20)21-17(2,3)4/h5-8,11,14-15H,9-10H2,1-4H3/t14-,15-/m0/s1
InChIKeyYQGIFCVOTNZQAM-GJZGRUSLSA-N
MW289.38 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate

tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate (PubChem CID 131873358) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
PubChem CID131873358
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nametert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate
SMILESCc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C=O)cc1
InChIInChI=1S/C17H23NO3/c1-12-5-7-13(8-6-12)14-9-10-18(15(14)11-19)16(20)21-17(2,3)4/h5-8,11,14-15H,9-10H2,1-4H3/t14-,15-/m0/s1
InChIKeyYQGIFCVOTNZQAM-GJZGRUSLSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(aminomethyl)-2-(4-methylphenyl)pyrrolidine-1-carboxylate
CID 84814865
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
(2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
CID 141429069
tert-butyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-formylpyrrolidine-1-carboxylate
CID 16732142
tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate
CID 112547167
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate
CID 11153739
tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate
CID 86604441
tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 175460460
CID 89131625
CID 89131625
tert-butyl (2S,3R)-2-formyl-3-hydroxyazetidine-1-carboxylate
CID 131162965
tert-butyl 4-amino-2-(3-methylphenyl)piperidine-1-carboxylate
CID 84814848
tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 101333766

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate (CID 131873358) is tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate is Cc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)[C@H]2C=O)cc1.
What is the InChIKey of tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is YQGIFCVOTNZQAM-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H23NO3/c1-12-5-7-13(8-6-12)14-9-10-18(15(14)11-19)16(20)21-17(2,3)4/h5-8,11,14-15H,9-10H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-formyl-3-(4-methylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 131873358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).