tert-butyl 3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]butanoate

C20H30N2O4 — CID 16672914

IUPACtert-butyl 3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]butanoate
SMILESCC(C)C(NC(=O)c1cc2c([nH]c1=O)CCCCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O4/c1-12(2)16(19(25)26-20(3,4)5)22-18(24)14-11-13-9-7-6-8-10-15(13)21-17(14)23/h11-12,16H,6-10H2,1-5H3,(H,21,23)(H,22,24)
InChIKeyQJOCEBUAVUVLSP-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.74
Rot. Bonds4

About tert-butyl 3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]butanoate

tert-butyl 3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]butanoate (PubChem CID 16672914) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is tert-butyl 3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]butanoate.

Molecular Properties

Compound Nametert-butyl 3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]butanoate
PubChem CID16672914
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Nametert-butyl 3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]butanoate
SMILESCC(C)C(NC(=O)c1cc2c([nH]c1=O)CCCCC2)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O4/c1-12(2)16(19(25)26-20(3,4)5)22-18(24)14-11-13-9-7-6-8-10-15(13)21-17(14)23/h11-12,16H,6-10H2,1-5H3,(H,21,23)(H,22,24)
InChIKeyQJOCEBUAVUVLSP-UHFFFAOYSA-N
XLogP2.74
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]butanoate?
The IUPAC name of tert-butyl 3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]butanoate (CID 16672914) is tert-butyl 3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]butanoate.
What is the SMILES notation for tert-butyl 3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]butanoate?
The canonical SMILES for tert-butyl 3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]butanoate is CC(C)C(NC(=O)c1cc2c([nH]c1=O)CCCCC2)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]butanoate?
The InChIKey is QJOCEBUAVUVLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-12(2)16(19(25)26-20(3,4)5)22-18(24)14-11-13-9-7-6-8-10-15(13)21-17(14)23/h11-12,16H,6-10H2,1-5H3,(H,21,23)(H,22,24).
What are the key properties of tert-butyl 3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]butanoate?
tert-butyl 3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]butanoate has a molecular weight of 362.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-2-[(2-oxo-1,5,6,7,8,9-hexahydrocyclohepta[b]pyridine-3-carbonyl)amino]butanoate is sourced from PubChem (CID 16672914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).