tert-butyl 3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate

C21H33N3O3 — CID 59250087

IUPACtert-butyl 3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)[nH]c2c1C(=O)N(CCN1CCCCC1)CCC2
InChIInChI=1S/C21H33N3O3/c1-15-17-16(22-18(15)20(26)27-21(2,3)4)9-8-12-24(19(17)25)14-13-23-10-6-5-7-11-23/h22H,5-14H2,1-4H3
InChIKeyJMWHPJIJPKEXES-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.15
Rot. Bonds4

About tert-butyl 3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate

tert-butyl 3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate (PubChem CID 59250087) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate
PubChem CID59250087
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl 3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)[nH]c2c1C(=O)N(CCN1CCCCC1)CCC2
InChIInChI=1S/C21H33N3O3/c1-15-17-16(22-18(15)20(26)27-21(2,3)4)9-8-12-24(19(17)25)14-13-23-10-6-5-7-11-23/h22H,5-14H2,1-4H3
InChIKeyJMWHPJIJPKEXES-UHFFFAOYSA-N
XLogP3.15
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate (CID 59250087) is tert-butyl 3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate is Cc1c(C(=O)OC(C)(C)C)[nH]c2c1C(=O)N(CCN1CCCCC1)CCC2.
What is the InChIKey of tert-butyl 3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate?
The InChIKey is JMWHPJIJPKEXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-15-17-16(22-18(15)20(26)27-21(2,3)4)9-8-12-24(19(17)25)14-13-23-10-6-5-7-11-23/h22H,5-14H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate?
tert-butyl 3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate has a molecular weight of 375.51 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-oxo-5-(2-piperidin-1-ylethyl)-1,6,7,8-tetrahydropyrrolo[3,2-c]azepine-2-carboxylate is sourced from PubChem (CID 59250087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).