tert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate

C18H27FN2O2 — CID 107092794

IUPACtert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(C)c(C(N)C2CCN(C(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C18H27FN2O2/c1-11-8-12(2)15(14(19)9-11)16(20)13-6-7-21(10-13)17(22)23-18(3,4)5/h8-9,13,16H,6-7,10,20H2,1-5H3
InChIKeyCOHNDJUJBIZDNX-UHFFFAOYSA-N
MW322.42 g/mol
LogP3.70
Rot. Bonds2

About tert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 107092794) has the molecular formula C18H27FN2O2 and a molecular weight of 322.42 g/mol. Its IUPAC name is tert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID107092794
Molecular FormulaC18H27FN2O2
Molecular Weight322.42 g/mol
Exact Mass322.21
IUPAC Nametert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(C)c(C(N)C2CCN(C(=O)OC(C)(C)C)C2)c(F)c1
InChIInChI=1S/C18H27FN2O2/c1-11-8-12(2)15(14(19)9-11)16(20)13-6-7-21(10-13)17(22)23-18(3,4)5/h8-9,13,16H,6-7,10,20H2,1-5H3
InChIKeyCOHNDJUJBIZDNX-UHFFFAOYSA-N
XLogP3.70
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.42
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate (CID 107092794) is tert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate is Cc1cc(C)c(C(N)C2CCN(C(=O)OC(C)(C)C)C2)c(F)c1.
What is the InChIKey of tert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is COHNDJUJBIZDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O2/c1-11-8-12(2)15(14(19)9-11)16(20)13-6-7-21(10-13)17(22)23-18(3,4)5/h8-9,13,16H,6-7,10,20H2,1-5H3.
What are the key properties of tert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 322.42 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[amino-(2-fluoro-4,6-dimethylphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).