tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate

C16H31N3O3 — CID 123921751

IUPACtert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate
SMILESCN1CCN(CCOC2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C16H31N3O3/c1-16(2,3)22-15(20)19-6-5-14(13-19)21-12-11-18-9-7-17(4)8-10-18/h14H,5-13H2,1-4H3
InChIKeyLSCRCKMSUVOVNY-UHFFFAOYSA-N
MW313.44 g/mol
LogP1.26
Rot. Bonds4

About tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate (PubChem CID 123921751) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate
PubChem CID123921751
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Nametert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate
SMILESCN1CCN(CCOC2CCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C16H31N3O3/c1-16(2,3)22-15(20)19-6-5-14(13-19)21-12-11-18-9-7-17(4)8-10-18/h14H,5-13H2,1-4H3
InChIKeyLSCRCKMSUVOVNY-UHFFFAOYSA-N
XLogP1.26
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-(2-aminoethoxy)pyrrolidine-1-carboxylate
CID 96551969
tert-butyl (3S)-3-(iodomethoxy)pyrrolidine-1-carboxylate
CID 143226936
tert-butyl (3S)-3-(2-cyanoethoxy)pyrrolidine-1-carboxylate
CID 86630776
tert-butyl (3R)-3-(2-hydroxy-2-methylpropoxy)pyrrolidine-1-carboxylate
CID 70848392
tert-butyl (3R)-3-(5-oxopentoxy)pyrrolidine-1-carboxylate
CID 146427934
tert-butyl 3-prop-2-enoxypyrrolidine-1-carboxylate;ethane
CID 145330639
tert-butyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrrolidine-1-carboxylate
CID 71755445
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
tert-butyl 3-(2-aminoethoxy)piperidine-1-carboxylate
CID 66563853
tert-butyl 4-(1-methylpiperidin-4-yl)oxypiperidine-1-carboxylate
CID 59506078
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl 3-[2-(dibenzylamino)ethoxy]pyrrolidine-1-carboxylate
CID 178134938

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate (CID 123921751) is tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate is CN1CCN(CCOC2CCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is LSCRCKMSUVOVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-16(2,3)22-15(20)19-6-5-14(13-19)21-12-11-18-9-7-17(4)8-10-18/h14H,5-13H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 313.44 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123921751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).