ethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate

C15H28N2O2 — CID 114276047

IUPACethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate
SMILESCCCC(C(=O)OCC)(C1CC1)N1CCCNCC1
InChIInChI=1S/C15H28N2O2/c1-3-8-15(13-6-7-13,14(18)19-4-2)17-11-5-9-16-10-12-17/h13,16H,3-12H2,1-2H3
InChIKeyHWKWYTGXWIXSSY-UHFFFAOYSA-N
MW268.40 g/mol
LogP1.79
Rot. Bonds6

About ethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate

ethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate (PubChem CID 114276047) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate
PubChem CID114276047
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Nameethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate
SMILESCCCC(C(=O)OCC)(C1CC1)N1CCCNCC1
InChIInChI=1S/C15H28N2O2/c1-3-8-15(13-6-7-13,14(18)19-4-2)17-11-5-9-16-10-12-17/h13,16H,3-12H2,1-2H3
InChIKeyHWKWYTGXWIXSSY-UHFFFAOYSA-N
XLogP1.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1,4-diazepan-1-yl)-3-methoxy-2-methylpropanoate
CID 62536282
ethyl 2-(1,4-diazepan-1-yl)-2,4-dimethylpentanoate
CID 54890908
ethyl 2-methyl-2-piperazin-1-ylbutanoate
CID 61001895
2-(1,4-diazepan-1-yl)-2-propylpentanamide
CID 61005752
ethyl 2-(1,4-diazepan-1-yl)-2-phenylpropanoate
CID 60992972
ethyl 2-methyl-2-piperazin-1-ylnonanoate
CID 61002741
ethyl 4-methoxy-2,4-dimethyl-2-piperazin-1-ylpentanoate
CID 54895223
ethyl 2-methyl-2-(3-piperidin-4-ylpiperidin-1-yl)propanoate;dihydrochloride
CID 169290078
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
ethyl 1-piperazin-1-yl-4-propylcycloheptane-1-carboxylate
CID 65089166
1-cyclopentyl-3-methyl-3-piperazin-1-ylbutan-1-one
CID 116924102
ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate
CID 116537814

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate?
The IUPAC name of ethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate (CID 114276047) is ethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate?
The canonical SMILES for ethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate is CCCC(C(=O)OCC)(C1CC1)N1CCCNCC1.
What is the InChIKey of ethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate?
The InChIKey is HWKWYTGXWIXSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2/c1-3-8-15(13-6-7-13,14(18)19-4-2)17-11-5-9-16-10-12-17/h13,16H,3-12H2,1-2H3.
What are the key properties of ethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate?
ethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate has a molecular weight of 268.40 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-2-(1,4-diazepan-1-yl)pentanoate is sourced from PubChem (CID 114276047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).