ethyl 4-(butan-2-ylamino)oxepane-4-carboxylate

C13H25NO3 — CID 65079406

IUPACethyl 4-(butan-2-ylamino)oxepane-4-carboxylate
SMILESCCOC(=O)C1(NC(C)CC)CCCOCC1
InChIInChI=1S/C13H25NO3/c1-4-11(3)14-13(12(15)17-5-2)7-6-9-16-10-8-13/h11,14H,4-10H2,1-3H3
InChIKeyKARVGYMRVTZMBV-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.88
Rot. Bonds5

About ethyl 4-(butan-2-ylamino)oxepane-4-carboxylate

ethyl 4-(butan-2-ylamino)oxepane-4-carboxylate (PubChem CID 65079406) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl 4-(butan-2-ylamino)oxepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(butan-2-ylamino)oxepane-4-carboxylate
PubChem CID65079406
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl 4-(butan-2-ylamino)oxepane-4-carboxylate
SMILESCCOC(=O)C1(NC(C)CC)CCCOCC1
InChIInChI=1S/C13H25NO3/c1-4-11(3)14-13(12(15)17-5-2)7-6-9-16-10-8-13/h11,14H,4-10H2,1-3H3
InChIKeyKARVGYMRVTZMBV-UHFFFAOYSA-N
XLogP1.88
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(butan-2-ylamino)piperidine-4-carboxylate
CID 61244108
ethyl 4-(butan-2-ylamino)-1-propylazepane-4-carboxylate
CID 65076013
ethyl 1-(butan-2-ylamino)-4-propylcycloheptane-1-carboxylate
CID 65089169
ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate
CID 65079017
methyl 1-(butan-2-ylamino)cyclooctane-1-carboxylate
CID 54908156
ethyl 4-(2-bromoanilino)oxepane-4-carboxylate
CID 65079402
ethyl 4-(cyclopentylamino)oxane-4-carboxylate
CID 54892867
ethyl 1-ethyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 60787165
ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65084789
ethyl 4-(3-fluoro-5-methylanilino)oxepane-4-carboxylate
CID 79044727
1-(butan-2-ylamino)cycloheptane-1-carboxamide
CID 61023374
ethyl 3-(butan-2-ylamino)-2-methyloxolane-3-carboxylate
CID 82718161

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(butan-2-ylamino)oxepane-4-carboxylate?
The IUPAC name of ethyl 4-(butan-2-ylamino)oxepane-4-carboxylate (CID 65079406) is ethyl 4-(butan-2-ylamino)oxepane-4-carboxylate.
What is the SMILES notation for ethyl 4-(butan-2-ylamino)oxepane-4-carboxylate?
The canonical SMILES for ethyl 4-(butan-2-ylamino)oxepane-4-carboxylate is CCOC(=O)C1(NC(C)CC)CCCOCC1.
What is the InChIKey of ethyl 4-(butan-2-ylamino)oxepane-4-carboxylate?
The InChIKey is KARVGYMRVTZMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-11(3)14-13(12(15)17-5-2)7-6-9-16-10-8-13/h11,14H,4-10H2,1-3H3.
What are the key properties of ethyl 4-(butan-2-ylamino)oxepane-4-carboxylate?
ethyl 4-(butan-2-ylamino)oxepane-4-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(butan-2-ylamino)oxepane-4-carboxylate is sourced from PubChem (CID 65079406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).