tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate

C18H25NO4 — CID 103724026

IUPACtert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C(=O)CC2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-11-5-6-14(19)12-16(20)13-7-9-15(22-4)10-8-13/h7-10,14H,5-6,11-12H2,1-4H3
InChIKeyVQIDESPXHNVLKD-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.67
Rot. Bonds4

About tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 103724026) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID103724026
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C(=O)CC2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-11-5-6-14(19)12-16(20)13-7-9-15(22-4)10-8-13/h7-10,14H,5-6,11-12H2,1-4H3
InChIKeyVQIDESPXHNVLKD-UHFFFAOYSA-N
XLogP3.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[2-(4-fluorophenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724029
tert-butyl 2-(2-oxo-2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 103724076
tert-butyl 2-[2-(furan-3-yl)-2-oxoethyl]azepane-1-carboxylate
CID 103747646
tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724047
tert-butyl 2-[2-(5-ethylthiophen-2-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724054
tert-butyl 2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 13113449
tert-butyl (2S)-2-[[(E)-4-(4-methoxyphenyl)but-3-en-2-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 135027771
tert-butyl (2R)-2-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 96581061
tert-butyl 2-(2-oxo-2-pyridin-3-ylethyl)azepane-1-carboxylate
CID 103724108
1-(4-methoxyphenyl)-2-[6-[2-(4-methoxyphenyl)-2-oxoethyl]-1-methylpiperidin-2-yl]ethanone;hydrochloride
CID 45048917
tert-butyl 2-[4-(2-bromoacetyl)phenyl]pyrrolidine-1-carboxylate
CID 170717202
tert-butyl 2-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 69191573

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate (CID 103724026) is tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate is COc1ccc(C(=O)CC2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is VQIDESPXHNVLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2,3)23-17(21)19-11-5-6-14(19)12-16(20)13-7-9-15(22-4)10-8-13/h7-10,14H,5-6,11-12H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103724026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).