tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate

C15H19Cl2NO3 — CID 69451031

IUPACtert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C15H19Cl2NO3/c1-15(2,3)21-14(19)18-8-7-10(9-18)20-12-6-4-5-11(16)13(12)17/h4-6,10H,7-9H2,1-3H3
InChIKeyAQBWGKQWWGLKPS-UHFFFAOYSA-N
MW332.23 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate

tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate (PubChem CID 69451031) has the molecular formula C15H19Cl2NO3 and a molecular weight of 332.23 g/mol. Its IUPAC name is tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
PubChem CID69451031
Molecular FormulaC15H19Cl2NO3
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Nametert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc(Cl)c2Cl)C1
InChIInChI=1S/C15H19Cl2NO3/c1-15(2,3)21-14(19)18-8-7-10(9-18)20-12-6-4-5-11(16)13(12)17/h4-6,10H,7-9H2,1-3H3
InChIKeyAQBWGKQWWGLKPS-UHFFFAOYSA-N
XLogP4.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(3-chloro-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 172892748
tert-butyl 3-(3-chloro-2-methoxycarbonylphenoxy)azetidine-1-carboxylate
CID 178112450
tert-butyl (3R)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417826
tert-butyl (3S)-3-(2-piperazin-1-ylphenoxy)pyrrolidine-1-carboxylate
CID 69417508
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067
tert-butyl 3-(6-chloropyridazin-3-yl)oxypyrrolidine-1-carboxylate
CID 71629716
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl 3-[2-(1,2,2-tricyanoethenylamino)phenoxy]pyrrolidine-1-carboxylate
CID 168608751

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate (CID 69451031) is tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cccc(Cl)c2Cl)C1.
What is the InChIKey of tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate?
The InChIKey is AQBWGKQWWGLKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2NO3/c1-15(2,3)21-14(19)18-8-7-10(9-18)20-12-6-4-5-11(16)13(12)17/h4-6,10H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate?
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate has a molecular weight of 332.23 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69451031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).