tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate

C14H22N2O3 — CID 145451601

IUPACtert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=C(CC1)NC(=O)CC2
InChIInChI=1S/C14H22N2O3/c1-14(2,3)19-13(18)16-8-6-10-4-5-12(17)15-11(10)7-9-16/h4-9H2,1-3H3,(H,15,17)
InChIKeyMLVHDSMLWOZGFU-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.18
Rot. Bonds

About tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate

tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate (PubChem CID 145451601) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate
PubChem CID145451601
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Nametert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2=C(CC1)NC(=O)CC2
InChIInChI=1S/C14H22N2O3/c1-14(2,3)19-13(18)16-8-6-10-4-5-12(17)15-11(10)7-9-16/h4-9H2,1-3H3,(H,15,17)
InChIKeyMLVHDSMLWOZGFU-UHFFFAOYSA-N
XLogP2.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid;pyrrolidine-2,5-dione
CID 67620494
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 4-(2-oxooxolan-3-ylidene)piperidine-1-carboxylate
CID 58804126
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 4-oxo-1,5-diazonane-1-carboxylate
CID 14106150
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
CID 88986772
CID 88986772
tert-butyl 11-chloro-2-oxo-3,4,6,7,9,10-hexahydro-1H-pyrido[2,3-h][3]benzazepine-8-carboxylate
CID 58495308
tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate
CID 138039661
tert-butyl 2-oxo-1,7-diazaspiro[4.4]nonane-7-carboxylate
CID 56973607
tert-butyl 3-cyclohexylidenepyrrolidine-1-carboxylate
CID 156839442

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate (CID 145451601) is tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate is CC(C)(C)OC(=O)N1CCC2=C(CC1)NC(=O)CC2.
What is the InChIKey of tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate?
The InChIKey is MLVHDSMLWOZGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-14(2,3)19-13(18)16-8-6-10-4-5-12(17)15-11(10)7-9-16/h4-9H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate?
tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate has a molecular weight of 266.34 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-3,4,5,6,8,9-hexahydro-1H-pyrido[2,3-d]azepine-7-carboxylate is sourced from PubChem (CID 145451601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).