tert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate

C29H33N3O4 — CID 130295459

IUPACtert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(=O)Nc1c(C)cc(C2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H33N3O4/c1-19-18-24(25-12-9-17-32(25)28(34)36-29(3,4)5)31-27(26(19)30-20(2)33)21-13-15-23(16-14-21)35-22-10-7-6-8-11-22/h6-8,10-11,13-16,18,25H,9,12,17H2,1-5H3,(H,30,33)
InChIKeyFUIWYRMRIAKKFS-UHFFFAOYSA-N
MW487.60 g/mol
LogP6.88
Rot. Bonds5

About tert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate

tert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 130295459) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is tert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate
PubChem CID130295459
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Nametert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate
SMILESCC(=O)Nc1c(C)cc(C2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H33N3O4/c1-19-18-24(25-12-9-17-32(25)28(34)36-29(3,4)5)31-27(26(19)30-20(2)33)21-13-15-23(16-14-21)35-22-10-7-6-8-11-22/h6-8,10-11,13-16,18,25H,9,12,17H2,1-5H3,(H,30,33)
InChIKeyFUIWYRMRIAKKFS-UHFFFAOYSA-N
XLogP6.88
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-(8-methyl-2-phenylquinolin-3-yl)pyrrolidine-1-carboxylate
CID 122441824
tert-butyl (2S)-2-[(4-phenoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 70174711
tert-butyl 2-(6-phenylpyrimidin-4-yl)pyrrolidine-1-carboxylate
CID 118426415
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate
CID 159351798
tert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate
CID 67359398
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
tert-butyl (2S)-2-[6-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazo[1,2-a]pyridin-6-yl]phenyl]imidazo[1,2-a]pyridin-2-yl]pyrrolidine-1-carboxylate
CID 53491590
2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124964523

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate (CID 130295459) is tert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate is CC(=O)Nc1c(C)cc(C2CCCN2C(=O)OC(C)(C)C)nc1-c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of tert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate?
The InChIKey is FUIWYRMRIAKKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-19-18-24(25-12-9-17-32(25)28(34)36-29(3,4)5)31-27(26(19)30-20(2)33)21-13-15-23(16-14-21)35-22-10-7-6-8-11-22/h6-8,10-11,13-16,18,25H,9,12,17H2,1-5H3,(H,30,33).
What are the key properties of tert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate has a molecular weight of 487.60 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 130295459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).