tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate

C16H31NO4 — CID 83207232

IUPACtert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate
SMILESCCCCOCCOC1(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H31NO4/c1-6-7-10-19-11-12-20-16(5)8-9-17(13-16)14(18)21-15(2,3)4/h6-13H2,1-5H3
InChIKeyJVROZPBEHGKBDK-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.22
Rot. Bonds7

About tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate

tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate (PubChem CID 83207232) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate
PubChem CID83207232
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nametert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate
SMILESCCCCOCCOC1(C)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H31NO4/c1-6-7-10-19-11-12-20-16(5)8-9-17(13-16)14(18)21-15(2,3)4/h6-13H2,1-5H3
InChIKeyJVROZPBEHGKBDK-UHFFFAOYSA-N
XLogP3.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-decoxy-3-methylpyrrolidine-1-carboxylate
CID 113351248
tert-butyl 3-(2-ethoxyethoxy)-3-methylpiperidine-1-carboxylate
CID 83207371
tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate
CID 104969629
tert-butyl 3-(3-hydroxybutoxy)-3-methylpyrrolidine-1-carboxylate
CID 106938832
tert-butyl 3-methyl-3-prop-2-ynoxypyrrolidine-1-carboxylate
CID 83206134
tert-butyl 3-methyl-3-(2-phenoxyethoxy)pyrrolidine-1-carboxylate
CID 103916198
tert-butyl 3-[2-(ethylamino)-2-oxoethoxy]-3-methylpyrrolidine-1-carboxylate
CID 83207478
tert-butyl 3-(2-cyclopropylethoxy)-3-methylpiperidine-1-carboxylate
CID 83206251
tert-butyl 3-[2-(tert-butylamino)-2-oxoethoxy]-3-methylpyrrolidine-1-carboxylate
CID 103916206
tert-butyl 3-methyl-3-(2-methylsulfonylethoxy)piperidine-1-carboxylate
CID 83207465
tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylpyrrolidine-1-carboxylate
CID 103916187
tert-butyl 4-(iodomethyl)-4-(2-propoxyethoxy)piperidine-1-carboxylate
CID 104969696

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate (CID 83207232) is tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate is CCCCOCCOC1(C)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate?
The InChIKey is JVROZPBEHGKBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-6-7-10-19-11-12-20-16(5)8-9-17(13-16)14(18)21-15(2,3)4/h6-13H2,1-5H3.
What are the key properties of tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate?
tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 3.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 83207232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).