tert-butyl 3-acetyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1-carboxylate

C16H21NO4 — CID 20872399

IUPACtert-butyl 3-acetyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1-carboxylate
SMILESCC(=O)c1cn(C(=O)OC(C)(C)C)c2c1C(=O)CCCC2
InChIInChI=1S/C16H21NO4/c1-10(18)11-9-17(15(20)21-16(2,3)4)12-7-5-6-8-13(19)14(11)12/h9H,5-8H2,1-4H3
InChIKeySBEGGQGMPSQZJI-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.38
Rot. Bonds1

About tert-butyl 3-acetyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1-carboxylate

tert-butyl 3-acetyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1-carboxylate (PubChem CID 20872399) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl 3-acetyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1-carboxylate
PubChem CID20872399
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametert-butyl 3-acetyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1-carboxylate
SMILESCC(=O)c1cn(C(=O)OC(C)(C)C)c2c1C(=O)CCCC2
InChIInChI=1S/C16H21NO4/c1-10(18)11-9-17(15(20)21-16(2,3)4)12-7-5-6-8-13(19)14(11)12/h9H,5-8H2,1-4H3
InChIKeySBEGGQGMPSQZJI-UHFFFAOYSA-N
XLogP3.38
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-acetyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1-carboxylate (CID 20872399) is tert-butyl 3-acetyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-acetyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-acetyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1-carboxylate is CC(=O)c1cn(C(=O)OC(C)(C)C)c2c1C(=O)CCCC2.
What is the InChIKey of tert-butyl 3-acetyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1-carboxylate?
The InChIKey is SBEGGQGMPSQZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-10(18)11-9-17(15(20)21-16(2,3)4)12-7-5-6-8-13(19)14(11)12/h9H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-acetyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1-carboxylate?
tert-butyl 3-acetyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyl-4-oxo-5,6,7,8-tetrahydrocyclohepta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 20872399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).