tert-butyl 3-[(2-chloro-6-cyanophenyl)methoxy]pyrrolidine-1-carboxylate

C17H21ClN2O3 — CID 68928997

IUPACtert-butyl 3-[(2-chloro-6-cyanophenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2c(Cl)cccc2C#N)C1
InChIInChI=1S/C17H21ClN2O3/c1-17(2,3)23-16(21)20-8-7-13(10-20)22-11-14-12(9-19)5-4-6-15(14)18/h4-6,13H,7-8,10-11H2,1-3H3
InChIKeyMKBXFLGCUBJBQY-UHFFFAOYSA-N
MW336.82 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl 3-[(2-chloro-6-cyanophenyl)methoxy]pyrrolidine-1-carboxylate

tert-butyl 3-[(2-chloro-6-cyanophenyl)methoxy]pyrrolidine-1-carboxylate (PubChem CID 68928997) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is tert-butyl 3-[(2-chloro-6-cyanophenyl)methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-chloro-6-cyanophenyl)methoxy]pyrrolidine-1-carboxylate
PubChem CID68928997
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Nametert-butyl 3-[(2-chloro-6-cyanophenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(OCc2c(Cl)cccc2C#N)C1
InChIInChI=1S/C17H21ClN2O3/c1-17(2,3)23-16(21)20-8-7-13(10-20)22-11-14-12(9-19)5-4-6-15(14)18/h4-6,13H,7-8,10-11H2,1-3H3
InChIKeyMKBXFLGCUBJBQY-UHFFFAOYSA-N
XLogP3.74
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031
tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
CID 67240772
tert-butyl (3S)-3-[2-(3-cyanophenoxy)ethoxy]pyrrolidine-1-carboxylate
CID 155752114
tert-butyl 3-[(4-phenylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 68530859
tert-butyl (3S)-3-(2-cyanoethoxy)pyrrolidine-1-carboxylate
CID 86630776
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
tert-butyl 4-[(2-cyano-6-methylphenoxy)methyl]piperidine-1-carboxylate
CID 141498366
tert-butyl 3-(pyrazin-2-ylmethoxy)pyrrolidine-1-carboxylate
CID 71629755
tert-butyl (3S)-3-(iodomethoxy)pyrrolidine-1-carboxylate
CID 143226936
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;propane
CID 166100670
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629238
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate;ethane
CID 166100948

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chloro-6-cyanophenyl)methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-chloro-6-cyanophenyl)methoxy]pyrrolidine-1-carboxylate (CID 68928997) is tert-butyl 3-[(2-chloro-6-cyanophenyl)methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-chloro-6-cyanophenyl)methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-chloro-6-cyanophenyl)methoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(OCc2c(Cl)cccc2C#N)C1.
What is the InChIKey of tert-butyl 3-[(2-chloro-6-cyanophenyl)methoxy]pyrrolidine-1-carboxylate?
The InChIKey is MKBXFLGCUBJBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-17(2,3)23-16(21)20-8-7-13(10-20)22-11-14-12(9-19)5-4-6-15(14)18/h4-6,13H,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(2-chloro-6-cyanophenyl)methoxy]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2-chloro-6-cyanophenyl)methoxy]pyrrolidine-1-carboxylate has a molecular weight of 336.82 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-chloro-6-cyanophenyl)methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68928997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).