tert-butyl 3-[(4,5-dimethyl-1,2-dihydropyridin-6-yl)methyl]pyrrolidine-1-carboxylate

C17H28N2O2 — CID 135135421

IUPACtert-butyl 3-[(4,5-dimethyl-1,2-dihydropyridin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC1=CCNC(CC2CCN(C(=O)OC(C)(C)C)C2)=C1C
InChIInChI=1S/C17H28N2O2/c1-12-6-8-18-15(13(12)2)10-14-7-9-19(11-14)16(20)21-17(3,4)5/h6,14,18H,7-11H2,1-5H3
InChIKeyLXPDTLAVGQCKCL-UHFFFAOYSA-N
MW292.42 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl 3-[(4,5-dimethyl-1,2-dihydropyridin-6-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(4,5-dimethyl-1,2-dihydropyridin-6-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 135135421) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is tert-butyl 3-[(4,5-dimethyl-1,2-dihydropyridin-6-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4,5-dimethyl-1,2-dihydropyridin-6-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID135135421
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Nametert-butyl 3-[(4,5-dimethyl-1,2-dihydropyridin-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC1=CCNC(CC2CCN(C(=O)OC(C)(C)C)C2)=C1C
InChIInChI=1S/C17H28N2O2/c1-12-6-8-18-15(13(12)2)10-14-7-9-19(11-14)16(20)21-17(3,4)5/h6,14,18H,7-11H2,1-5H3
InChIKeyLXPDTLAVGQCKCL-UHFFFAOYSA-N
XLogP3.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4,5-dimethyl-1,2-dihydropyridin-6-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4,5-dimethyl-1,2-dihydropyridin-6-yl)methyl]pyrrolidine-1-carboxylate (CID 135135421) is tert-butyl 3-[(4,5-dimethyl-1,2-dihydropyridin-6-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4,5-dimethyl-1,2-dihydropyridin-6-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4,5-dimethyl-1,2-dihydropyridin-6-yl)methyl]pyrrolidine-1-carboxylate is CC1=CCNC(CC2CCN(C(=O)OC(C)(C)C)C2)=C1C.
What is the InChIKey of tert-butyl 3-[(4,5-dimethyl-1,2-dihydropyridin-6-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is LXPDTLAVGQCKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-12-6-8-18-15(13(12)2)10-14-7-9-19(11-14)16(20)21-17(3,4)5/h6,14,18H,7-11H2,1-5H3.
What are the key properties of tert-butyl 3-[(4,5-dimethyl-1,2-dihydropyridin-6-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4,5-dimethyl-1,2-dihydropyridin-6-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 292.42 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4,5-dimethyl-1,2-dihydropyridin-6-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 135135421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).