methyl 4-(cycloheptylamino)oxepane-4-carboxylate

C15H27NO3 — CID 65079295

IUPACmethyl 4-(cycloheptylamino)oxepane-4-carboxylate
SMILESCOC(=O)C1(NC2CCCCCC2)CCCOCC1
InChIInChI=1S/C15H27NO3/c1-18-14(17)15(9-6-11-19-12-10-15)16-13-7-4-2-3-5-8-13/h13,16H,2-12H2,1H3
InChIKeyLMAGCGHZZXRIOZ-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.41
Rot. Bonds3

About methyl 4-(cycloheptylamino)oxepane-4-carboxylate

methyl 4-(cycloheptylamino)oxepane-4-carboxylate (PubChem CID 65079295) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is methyl 4-(cycloheptylamino)oxepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cycloheptylamino)oxepane-4-carboxylate
PubChem CID65079295
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Namemethyl 4-(cycloheptylamino)oxepane-4-carboxylate
SMILESCOC(=O)C1(NC2CCCCCC2)CCCOCC1
InChIInChI=1S/C15H27NO3/c1-18-14(17)15(9-6-11-19-12-10-15)16-13-7-4-2-3-5-8-13/h13,16H,2-12H2,1H3
InChIKeyLMAGCGHZZXRIOZ-UHFFFAOYSA-N
XLogP2.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate
CID 65079350
Ethyl 4-(2,2,2-trifluoroethylamino)oxepane-4-carboxylate
CID 65079351
Methyl 2-(cycloheptylamino)-2-(oxolan-3-yl)acetate
CID 54892651
Methyl 4-(cycloheptylamino)oxane-4-carboxylate
CID 54892698
Ethyl 2-(cycloheptylamino)-2-(oxolan-3-yl)acetate
CID 54892887
Ethyl 4-(cycloheptylamino)oxane-4-carboxylate
CID 54892935
Methyl 2-(cycloheptylamino)-2-(oxan-4-yl)acetate
CID 62387249
Methyl 4-(cycloheptylamino)-2-methyloxane-4-carboxylate
CID 64108338
Ethyl 4-(cycloheptylamino)-2-methyloxane-4-carboxylate
CID 64108754
Methyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate
CID 65079016
Ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate
CID 65079017
4-(2-Methylpropylamino)oxepane-4-carboxylic acid
CID 65079018

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cycloheptylamino)oxepane-4-carboxylate?
The IUPAC name of methyl 4-(cycloheptylamino)oxepane-4-carboxylate (CID 65079295) is methyl 4-(cycloheptylamino)oxepane-4-carboxylate.
What is the SMILES notation for methyl 4-(cycloheptylamino)oxepane-4-carboxylate?
The canonical SMILES for methyl 4-(cycloheptylamino)oxepane-4-carboxylate is COC(=O)C1(NC2CCCCCC2)CCCOCC1.
What is the InChIKey of methyl 4-(cycloheptylamino)oxepane-4-carboxylate?
The InChIKey is LMAGCGHZZXRIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-18-14(17)15(9-6-11-19-12-10-15)16-13-7-4-2-3-5-8-13/h13,16H,2-12H2,1H3.
What are the key properties of methyl 4-(cycloheptylamino)oxepane-4-carboxylate?
methyl 4-(cycloheptylamino)oxepane-4-carboxylate has a molecular weight of 269.38 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cycloheptylamino)oxepane-4-carboxylate is sourced from PubChem (CID 65079295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).