cyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate

C19H29NO2 — CID 134915754

IUPACcyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate
SMILESCC(C)(C)C1=CC=C(C(C)(C)C)N(C(=O)OCC2CC2)C=C1
InChIInChI=1S/C19H29NO2/c1-18(2,3)15-9-10-16(19(4,5)6)20(12-11-15)17(21)22-13-14-7-8-14/h9-12,14H,7-8,13H2,1-6H3
InChIKeyLWQAHRDIHGMOAD-UHFFFAOYSA-N
MW303.45 g/mol
LogP5.26
Rot. Bonds2

About cyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate

cyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate (PubChem CID 134915754) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is cyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate.

Molecular Properties

Compound Namecyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate
PubChem CID134915754
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Namecyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate
SMILESCC(C)(C)C1=CC=C(C(C)(C)C)N(C(=O)OCC2CC2)C=C1
InChIInChI=1S/C19H29NO2/c1-18(2,3)15-9-10-16(19(4,5)6)20(12-11-15)17(21)22-13-14-7-8-14/h9-12,14H,7-8,13H2,1-6H3
InChIKeyLWQAHRDIHGMOAD-UHFFFAOYSA-N
XLogP5.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.45
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2,5-di(propan-2-yl)azepine-1-carboxylate
CID 10376792
7-Tert-butyl-3,4-dihydro-[1,3]oxazino[3,4-a]azepin-1-one
CID 12793536
Ethyl 3,6-ditert-butylazepine-1-carboxylate
CID 12884771
Methyl 2,5-ditert-butylazepine-1-carboxylate
CID 12957576
Cyclopropylmethyl 3,6-ditert-butylazepine-1-carboxylate
CID 21822846
Ethyl 2,5-ditert-butylazepine-1-carboxylate
CID 134915596
Tert-butyl 2,5-ditert-butylazepine-1-carboxylate
CID 134916005
Ethyl 2-propan-2-ylazepine-1-carboxylate
CID 21821812
Ethyl 2-tert-butylazepine-1-carboxylate
CID 21821813

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate?
The IUPAC name of cyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate (CID 134915754) is cyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate.
What is the SMILES notation for cyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate?
The canonical SMILES for cyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate is CC(C)(C)C1=CC=C(C(C)(C)C)N(C(=O)OCC2CC2)C=C1.
What is the InChIKey of cyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate?
The InChIKey is LWQAHRDIHGMOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-18(2,3)15-9-10-16(19(4,5)6)20(12-11-15)17(21)22-13-14-7-8-14/h9-12,14H,7-8,13H2,1-6H3.
What are the key properties of cyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate?
cyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate has a molecular weight of 303.45 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 2,5-ditert-butylazepine-1-carboxylate is sourced from PubChem (CID 134915754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).