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

C17H25NO3 — CID 24902814

IUPACtert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCc1ccccc1OCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25NO3/c1-13-7-5-6-8-15(13)20-12-14-9-10-18(11-14)16(19)21-17(2,3)4/h5-8,14H,9-12H2,1-4H3
InChIKeyXYKHFVVXZRVUTR-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.63
Rot. Bonds3

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

tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 24902814) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID24902814
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCc1ccccc1OCC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25NO3/c1-13-7-5-6-8-15(13)20-12-14-9-10-18(11-14)16(19)21-17(2,3)4/h5-8,14H,9-12H2,1-4H3
InChIKeyXYKHFVVXZRVUTR-UHFFFAOYSA-N
XLogP3.63
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
tert-butyl 4-[(2-amino-3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 154815063
methyl 4-[(2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110411471
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-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 154662433
tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735
tert-butyl 3-[[2-[2-(3-methoxyphenyl)ethyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 19423970
tert-butyl 4-[[2-(dimethylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 22248451
2,2-dimethyl-1-[3-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-1-one
CID 110638458
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate (CID 24902814) is tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate is Cc1ccccc1OCC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is XYKHFVVXZRVUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-7-5-6-8-15(13)20-12-14-9-10-18(11-14)16(19)21-17(2,3)4/h5-8,14H,9-12H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2-methylphenoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.63, 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-methylphenoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 24902814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).