tert-butyl 3-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoate

C20H29NO4 — CID 122152338

IUPACtert-butyl 3-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoate
SMILESCCOCC1CCN(C(=O)c2cc(C)cc(C(=O)OC(C)(C)C)c2)C1
InChIInChI=1S/C20H29NO4/c1-6-24-13-15-7-8-21(12-15)18(22)16-9-14(2)10-17(11-16)19(23)25-20(3,4)5/h9-11,15H,6-8,12-13H2,1-5H3
InChIKeyQUGZQQZECBIWBU-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.45
Rot. Bonds5

About tert-butyl 3-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoate

tert-butyl 3-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoate (PubChem CID 122152338) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl 3-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoate
PubChem CID122152338
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl 3-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoate
SMILESCCOCC1CCN(C(=O)c2cc(C)cc(C(=O)OC(C)(C)C)c2)C1
InChIInChI=1S/C20H29NO4/c1-6-24-13-15-7-8-21(12-15)18(22)16-9-14(2)10-17(11-16)19(23)25-20(3,4)5/h9-11,15H,6-8,12-13H2,1-5H3
InChIKeyQUGZQQZECBIWBU-UHFFFAOYSA-N
XLogP3.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-tert-butyl 1-O-(pyrrolidine-1-carbonyl) 5-methylbenzene-1,3-dicarboxylate
CID 174657730
3-(ethoxymethyl)pyrrolidine-1-carbonyl chloride
CID 165496688
[3-(ethoxymethyl)piperidin-1-yl]-(4-fluorophenyl)methanone
CID 110418071
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81323048
(3,5-dimethylphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 42883607
(2-chloro-4-methyl-5-nitrophenyl)-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone
CID 125144520
(3-bromo-4-methoxyphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 110610262
(3-fluoro-5-methylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119538422
(3-chloro-4-methylphenyl)-[(3R)-3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methanone
CID 96568375
tert-butyl 3-(2-hydroxyethoxymethyl)pyrrolidine-1-carboxylate
CID 66563815
1-[4-(ethoxymethyl)piperidin-1-yl]ethanone
CID 148686570
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoate?
The IUPAC name of tert-butyl 3-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoate (CID 122152338) is tert-butyl 3-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoate.
What is the SMILES notation for tert-butyl 3-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoate?
The canonical SMILES for tert-butyl 3-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoate is CCOCC1CCN(C(=O)c2cc(C)cc(C(=O)OC(C)(C)C)c2)C1.
What is the InChIKey of tert-butyl 3-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoate?
The InChIKey is QUGZQQZECBIWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-6-24-13-15-7-8-21(12-15)18(22)16-9-14(2)10-17(11-16)19(23)25-20(3,4)5/h9-11,15H,6-8,12-13H2,1-5H3.
What are the key properties of tert-butyl 3-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoate?
tert-butyl 3-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoate has a molecular weight of 347.46 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]-5-methylbenzoate is sourced from PubChem (CID 122152338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).