tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate

C17H25NO3 — CID 169494828

IUPACtert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
SMILESCOc1cc(C2CCN(C(=O)OC(C)(C)C)C2)ccc1C
InChIInChI=1S/C17H25NO3/c1-12-6-7-13(10-15(12)20-5)14-8-9-18(11-14)16(19)21-17(2,3)4/h6-7,10,14H,8-9,11H2,1-5H3
InChIKeyGQXOMNQDHKZTFF-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.73
Rot. Bonds2

About tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate

tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate (PubChem CID 169494828) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
PubChem CID169494828
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nametert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
SMILESCOc1cc(C2CCN(C(=O)OC(C)(C)C)C2)ccc1C
InChIInChI=1S/C17H25NO3/c1-12-6-7-13(10-15(12)20-5)14-8-9-18(11-14)16(19)21-17(2,3)4/h6-7,10,14H,8-9,11H2,1-5H3
InChIKeyGQXOMNQDHKZTFF-UHFFFAOYSA-N
XLogP3.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 11726110
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate
CID 169498705
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
tert-butyl (3R,4R)-3-amino-4-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 95566662
2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 3-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxylate
CID 57368635

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate (CID 169494828) is tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate is COc1cc(C2CCN(C(=O)OC(C)(C)C)C2)ccc1C.
What is the InChIKey of tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is GQXOMNQDHKZTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12-6-7-13(10-15(12)20-5)14-8-9-18(11-14)16(19)21-17(2,3)4/h6-7,10,14H,8-9,11H2,1-5H3.
What are the key properties of tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169494828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).