tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate

C16H22ClNO3 — CID 24902815

IUPACtert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccccc2Cl)C1
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18-9-8-12(10-18)11-20-14-7-5-4-6-13(14)17/h4-7,12H,8-11H2,1-3H3
InChIKeyRBWAEDYQOUUORC-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.98
Rot. Bonds3

About tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 24902815) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID24902815
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nametert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(COc2ccccc2Cl)C1
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18-9-8-12(10-18)11-20-14-7-5-4-6-13(14)17/h4-7,12H,8-11H2,1-3H3
InChIKeyRBWAEDYQOUUORC-UHFFFAOYSA-N
XLogP3.98
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902814
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787
tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl 4-[(2-chloro-5-hydroxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624650
tert-butyl 4-[[2-(dimethylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 22248451
tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171281
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 19423970
tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate (CID 24902815) is tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(COc2ccccc2Cl)C1.
What is the InChIKey of tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is RBWAEDYQOUUORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18-9-8-12(10-18)11-20-14-7-5-4-6-13(14)17/h4-7,12H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 311.81 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24902815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).