methyl 3,6-di(propan-2-yl)azepine-1-carboxylate

C14H21NO2 — CID 11776245

IUPACmethyl 3,6-di(propan-2-yl)azepine-1-carboxylate
SMILESCOC(=O)N1C=C(C(C)C)C=CC(C(C)C)=C1
InChIInChI=1S/C14H21NO2/c1-10(2)12-6-7-13(11(3)4)9-15(8-12)14(16)17-5/h6-11H,1-5H3
InChIKeyKPVVLHCTTWTGOH-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.70
Rot. Bonds2

About methyl 3,6-di(propan-2-yl)azepine-1-carboxylate

methyl 3,6-di(propan-2-yl)azepine-1-carboxylate (PubChem CID 11776245) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 3,6-di(propan-2-yl)azepine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,6-di(propan-2-yl)azepine-1-carboxylate
PubChem CID11776245
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 3,6-di(propan-2-yl)azepine-1-carboxylate
SMILESCOC(=O)N1C=C(C(C)C)C=CC(C(C)C)=C1
InChIInChI=1S/C14H21NO2/c1-10(2)12-6-7-13(11(3)4)9-15(8-12)14(16)17-5/h6-11H,1-5H3
InChIKeyKPVVLHCTTWTGOH-UHFFFAOYSA-N
XLogP3.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 3,6-ditert-butylazepine-1-carboxylate
CID 12957575
methyl 3-ethyl-1(6H)-pyridinecarboxylate
CID 12565505
Methyl 2,5-di(propan-2-yl)azepine-1-carboxylate
CID 10376792
Ethyl 3,6-ditert-butylazepine-1-carboxylate
CID 12884771
Methyl 4-methylazepine-1-carboxylate
CID 21766426
Ethyl 3,6-dimethylazepine-1-carboxylate
CID 86001822
1H-Azepine-1-carboxylic acid, 3-methyl-, methyl ester
CID 584072
Methyl 2-benzazepine-2-carboxylate
CID 13811240
N-methyl-N-[(1Z,3Z)-3-propan-2-ylpenta-1,3-dienyl]formamide
CID 169804024
Methyl 3,6-dimethylazepine-1-carboxylate
CID 14927384
methyl 4-ethyl-2H-pyridine-1-carboxylate
CID 16216325
Methyl 4-(tert-butyl)pyridine-1(2H)-carboxylate
CID 16216329

Frequently Asked Questions

What is the IUPAC name of methyl 3,6-di(propan-2-yl)azepine-1-carboxylate?
The IUPAC name of methyl 3,6-di(propan-2-yl)azepine-1-carboxylate (CID 11776245) is methyl 3,6-di(propan-2-yl)azepine-1-carboxylate.
What is the SMILES notation for methyl 3,6-di(propan-2-yl)azepine-1-carboxylate?
The canonical SMILES for methyl 3,6-di(propan-2-yl)azepine-1-carboxylate is COC(=O)N1C=C(C(C)C)C=CC(C(C)C)=C1.
What is the InChIKey of methyl 3,6-di(propan-2-yl)azepine-1-carboxylate?
The InChIKey is KPVVLHCTTWTGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)12-6-7-13(11(3)4)9-15(8-12)14(16)17-5/h6-11H,1-5H3.
What are the key properties of methyl 3,6-di(propan-2-yl)azepine-1-carboxylate?
methyl 3,6-di(propan-2-yl)azepine-1-carboxylate has a molecular weight of 235.33 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,6-di(propan-2-yl)azepine-1-carboxylate is sourced from PubChem (CID 11776245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).