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

C18H27NO3 — CID 169498705

IUPACtert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate
SMILESCCOc1ccc(C2CCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C18H27NO3/c1-6-21-16-8-7-14(11-13(16)2)15-9-10-19(12-15)17(20)22-18(3,4)5/h7-8,11,15H,6,9-10,12H2,1-5H3
InChIKeyVHGWXPOCUMPNGV-UHFFFAOYSA-N
MW305.42 g/mol
LogP4.12
Rot. Bonds3

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

tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate (PubChem CID 169498705) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate
PubChem CID169498705
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate
SMILESCCOc1ccc(C2CCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C18H27NO3/c1-6-21-16-8-7-14(11-13(16)2)15-9-10-19(12-15)17(20)22-18(3,4)5/h7-8,11,15H,6,9-10,12H2,1-5H3
InChIKeyVHGWXPOCUMPNGV-UHFFFAOYSA-N
XLogP4.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidine-1-carboxylate
CID 11726110
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
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 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate
CID 58559209
tert-butyl 3-(6-fluoro-3-pyridinyl)pyrrolidine-1-carboxylate
CID 146204566

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate (CID 169498705) is tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate is CCOc1ccc(C2CCN(C(=O)OC(C)(C)C)C2)cc1C.
What is the InChIKey of tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is VHGWXPOCUMPNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-6-21-16-8-7-14(11-13(16)2)15-9-10-19(12-15)17(20)22-18(3,4)5/h7-8,11,15H,6,9-10,12H2,1-5H3.
What are the key properties of tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-ethoxy-3-methylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169498705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).