tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate

C18H27NO3 — CID 169498563

IUPACtert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
SMILESCOc1c(C)cc(C2CCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C18H27NO3/c1-12-9-15(10-13(2)16(12)21-6)14-7-8-19(11-14)17(20)22-18(3,4)5/h9-10,14H,7-8,11H2,1-6H3
InChIKeyUNWCBYOWMMCJDZ-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.04
Rot. Bonds2

About tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate

tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate (PubChem CID 169498563) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
PubChem CID169498563
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
SMILESCOc1c(C)cc(C2CCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C18H27NO3/c1-12-9-15(10-13(2)16(12)21-6)14-7-8-19(11-14)17(20)22-18(3,4)5/h9-10,14H,7-8,11H2,1-6H3
InChIKeyUNWCBYOWMMCJDZ-UHFFFAOYSA-N
XLogP4.04
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 3-(3-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498875
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 3-(3-bromo-5-methylphenyl)pyrrolidine-1-carboxylate
CID 169498844
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
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 3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 11726110
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate (CID 169498563) is tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate is COc1c(C)cc(C2CCN(C(=O)OC(C)(C)C)C2)cc1C.
What is the InChIKey of tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is UNWCBYOWMMCJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-12-9-15(10-13(2)16(12)21-6)14-7-8-19(11-14)17(20)22-18(3,4)5/h9-10,14H,7-8,11H2,1-6H3.
What are the key properties of tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169498563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).