tert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

C19H28N2O2 — CID 131866227

IUPACtert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(C3CCNC3)cc2C1
InChIInChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-10-4-5-14-6-7-15(11-17(14)13-21)16-8-9-20-12-16/h6-7,11,16,20H,4-5,8-10,12-13H2,1-3H3
InChIKeyXBHQOZRJJCUHNF-UHFFFAOYSA-N
MW316.45 g/mol
LogP3.45
Rot. Bonds1

About tert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate

tert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (PubChem CID 131866227) has the molecular formula C19H28N2O2 and a molecular weight of 316.45 g/mol. Its IUPAC name is tert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
PubChem CID131866227
Molecular FormulaC19H28N2O2
Molecular Weight316.45 g/mol
Exact Mass316.22
IUPAC Nametert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(C3CCNC3)cc2C1
InChIInChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-10-4-5-14-6-7-15(11-17(14)13-21)16-8-9-20-12-16/h6-7,11,16,20H,4-5,8-10,12-13H2,1-3H3
InChIKeyXBHQOZRJJCUHNF-UHFFFAOYSA-N
XLogP3.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The IUPAC name of tert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate (CID 131866227) is tert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate.
What is the SMILES notation for tert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The canonical SMILES for tert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is CC(C)(C)OC(=O)N1CCCc2ccc(C3CCNC3)cc2C1.
What is the InChIKey of tert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
The InChIKey is XBHQOZRJJCUHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-19(2,3)23-18(22)21-10-4-5-14-6-7-15(11-17(14)13-21)16-8-9-20-12-16/h6-7,11,16,20H,4-5,8-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate?
tert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate has a molecular weight of 316.45 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate is sourced from PubChem (CID 131866227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).