tert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate

C21H27N3O3 — CID 25117107

IUPACtert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCc1c(C(N)=O)c2c(n1Cc1ccccc1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H27N3O3/c1-14-18(19(22)25)16-13-23(20(26)27-21(2,3)4)11-10-17(16)24(14)12-15-8-6-5-7-9-15/h5-9H,10-13H2,1-4H3,(H2,22,25)
InChIKeyXXAVFHCUUYYFPI-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate

tert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate (PubChem CID 25117107) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is tert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate
PubChem CID25117107
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Nametert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate
SMILESCc1c(C(N)=O)c2c(n1Cc1ccccc1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H27N3O3/c1-14-18(19(22)25)16-13-23(20(26)27-21(2,3)4)11-10-17(16)24(14)12-15-8-6-5-7-9-15/h5-9H,10-13H2,1-4H3,(H2,22,25)
InChIKeyXXAVFHCUUYYFPI-UHFFFAOYSA-N
XLogP3.24
TPSA77.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate (CID 25117107) is tert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate is Cc1c(C(N)=O)c2c(n1Cc1ccccc1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate?
The InChIKey is XXAVFHCUUYYFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-14-18(19(22)25)16-13-23(20(26)27-21(2,3)4)11-10-17(16)24(14)12-15-8-6-5-7-9-15/h5-9H,10-13H2,1-4H3,(H2,22,25).
What are the key properties of tert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate?
tert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-3-carbamoyl-2-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-5-carboxylate is sourced from PubChem (CID 25117107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).