tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate

C23H28N2O4 — CID 169079163

IUPACtert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1cc(C)cc(-c2cc(C3CCN(C(=O)OC(C)(C)C)C3)ccn2)c1
InChIInChI=1S/C23H28N2O4/c1-15-10-18(12-19(11-15)21(26)28-5)20-13-16(6-8-24-20)17-7-9-25(14-17)22(27)29-23(2,3)4/h6,8,10-13,17H,7,9,14H2,1-5H3
InChIKeyJIPQJLLELDISTC-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.57
Rot. Bonds3

About tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate (PubChem CID 169079163) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate
PubChem CID169079163
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nametert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)c1cc(C)cc(-c2cc(C3CCN(C(=O)OC(C)(C)C)C3)ccn2)c1
InChIInChI=1S/C23H28N2O4/c1-15-10-18(12-19(11-15)21(26)28-5)20-13-16(6-8-24-20)17-7-9-25(14-17)22(27)29-23(2,3)4/h6,8,10-13,17H,7,9,14H2,1-5H3
InChIKeyJIPQJLLELDISTC-UHFFFAOYSA-N
XLogP4.57
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-2-pyridinyl]benzoic acid
CID 175660564
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423
tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 178074096
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
tert-butyl 4-(3-fluoro-5-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 91123600

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate (CID 169079163) is tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate is COC(=O)c1cc(C)cc(-c2cc(C3CCN(C(=O)OC(C)(C)C)C3)ccn2)c1.
What is the InChIKey of tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate?
The InChIKey is JIPQJLLELDISTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-15-10-18(12-19(11-15)21(26)28-5)20-13-16(6-8-24-20)17-7-9-25(14-17)22(27)29-23(2,3)4/h6,8,10-13,17H,7,9,14H2,1-5H3.
What are the key properties of tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-methoxycarbonyl-5-methylphenyl)-4-pyridinyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169079163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).