tert-butyl 3-[(3,8,9-trimethyl-3,4-dihydro-2-benzazepin-2-yl)methyl]pyrrolidine-1-carboxylate

C23H34N2O2 — CID 123944704

IUPACtert-butyl 3-[(3,8,9-trimethyl-3,4-dihydro-2-benzazepin-2-yl)methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc2c(c1C)=CN(CC1CCN(C(=O)OC(C)(C)C)C1)C(C)CC=2
InChIInChI=1S/C23H34N2O2/c1-16-7-9-20-10-8-17(2)25(15-21(20)18(16)3)14-19-11-12-24(13-19)22(26)27-23(4,5)6/h7,9-10,15,17,19H,8,11-14H2,1-6H3
InChIKeyYLCGFPLCNFPXFE-UHFFFAOYSA-N
MW370.54 g/mol
LogP3.17
Rot. Bonds2

About tert-butyl 3-[(3,8,9-trimethyl-3,4-dihydro-2-benzazepin-2-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(3,8,9-trimethyl-3,4-dihydro-2-benzazepin-2-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 123944704) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is tert-butyl 3-[(3,8,9-trimethyl-3,4-dihydro-2-benzazepin-2-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3,8,9-trimethyl-3,4-dihydro-2-benzazepin-2-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID123944704
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Nametert-butyl 3-[(3,8,9-trimethyl-3,4-dihydro-2-benzazepin-2-yl)methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc2c(c1C)=CN(CC1CCN(C(=O)OC(C)(C)C)C1)C(C)CC=2
InChIInChI=1S/C23H34N2O2/c1-16-7-9-20-10-8-17(2)25(15-21(20)18(16)3)14-19-11-12-24(13-19)22(26)27-23(4,5)6/h7,9-10,15,17,19H,8,11-14H2,1-6H3
InChIKeyYLCGFPLCNFPXFE-UHFFFAOYSA-N
XLogP3.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3,8,9-trimethyl-3,4-dihydro-2-benzazepin-2-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3,8,9-trimethyl-3,4-dihydro-2-benzazepin-2-yl)methyl]pyrrolidine-1-carboxylate (CID 123944704) is tert-butyl 3-[(3,8,9-trimethyl-3,4-dihydro-2-benzazepin-2-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3,8,9-trimethyl-3,4-dihydro-2-benzazepin-2-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3,8,9-trimethyl-3,4-dihydro-2-benzazepin-2-yl)methyl]pyrrolidine-1-carboxylate is Cc1ccc2c(c1C)=CN(CC1CCN(C(=O)OC(C)(C)C)C1)C(C)CC=2.
What is the InChIKey of tert-butyl 3-[(3,8,9-trimethyl-3,4-dihydro-2-benzazepin-2-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is YLCGFPLCNFPXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2/c1-16-7-9-20-10-8-17(2)25(15-21(20)18(16)3)14-19-11-12-24(13-19)22(26)27-23(4,5)6/h7,9-10,15,17,19H,8,11-14H2,1-6H3.
What are the key properties of tert-butyl 3-[(3,8,9-trimethyl-3,4-dihydro-2-benzazepin-2-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(3,8,9-trimethyl-3,4-dihydro-2-benzazepin-2-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 370.54 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3,8,9-trimethyl-3,4-dihydro-2-benzazepin-2-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123944704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).