ethyl 4-tert-butylpyrrolidine-2-carboxylate

C11H21NO2 — CID 172520224

IUPACethyl 4-tert-butylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(C(C)(C)C)CN1
InChIInChI=1S/C11H21NO2/c1-5-14-10(13)9-6-8(7-12-9)11(2,3)4/h8-9,12H,5-7H2,1-4H3
InChIKeyNZVFZOARTKLTLI-UHFFFAOYSA-N
MW199.29 g/mol
LogP1.57
Rot. Bonds2

About ethyl 4-tert-butylpyrrolidine-2-carboxylate

ethyl 4-tert-butylpyrrolidine-2-carboxylate (PubChem CID 172520224) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is ethyl 4-tert-butylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butylpyrrolidine-2-carboxylate
PubChem CID172520224
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameethyl 4-tert-butylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CC(C(C)(C)C)CN1
InChIInChI=1S/C11H21NO2/c1-5-14-10(13)9-6-8(7-12-9)11(2,3)4/h8-9,12H,5-7H2,1-4H3
InChIKeyNZVFZOARTKLTLI-UHFFFAOYSA-N
XLogP1.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-methylpyrrolidine-2-carboxylate;hydrochloride
CID 42614258
ethyl 4-methoxypyrrolidine-2-carboxylate
CID 43119085
ethyl 4-ethylpyrrolidine-2-carboxylate;hydrochloride
CID 42614259
(2S)-4-tert-butylpyrrolidine-2-carboxylic acid
CID 68652206
ethyl (2S,4S)-4-(2-cyclopropyl-2-oxoethyl)pyrrolidine-2-carboxylate
CID 59628502
ethyl (2S,4R)-4-(2-hydroxyethyl)pyrrolidine-2-carboxylate
CID 131844507
ethyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
CID 153349946
ethyl piperazine-2-carboxylate
CID 10633257
ethyl (2R,4R)-4-(cyclopropanecarbonylamino)pyrrolidine-2-carboxylate
CID 140523794
diethyl (2R,4S)-piperidine-2,4-dicarboxylate
CID 95970372
ethyl 5-carbamoylpiperidine-2-carboxylate
CID 165453986
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037

Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 4-tert-butylpyrrolidine-2-carboxylate (CID 172520224) is ethyl 4-tert-butylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 4-tert-butylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 4-tert-butylpyrrolidine-2-carboxylate is CCOC(=O)C1CC(C(C)(C)C)CN1.
What is the InChIKey of ethyl 4-tert-butylpyrrolidine-2-carboxylate?
The InChIKey is NZVFZOARTKLTLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2/c1-5-14-10(13)9-6-8(7-12-9)11(2,3)4/h8-9,12H,5-7H2,1-4H3.
What are the key properties of ethyl 4-tert-butylpyrrolidine-2-carboxylate?
ethyl 4-tert-butylpyrrolidine-2-carboxylate has a molecular weight of 199.29 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butylpyrrolidine-2-carboxylate is sourced from PubChem (CID 172520224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).