ethyl 2-[2-(2-oxopropyl)azepan-1-yl]butanoate

C15H27NO3 — CID 79560859

IUPACethyl 2-[2-(2-oxopropyl)azepan-1-yl]butanoate
SMILESCCOC(=O)C(CC)N1CCCCCC1CC(C)=O
InChIInChI=1S/C15H27NO3/c1-4-14(15(18)19-5-2)16-10-8-6-7-9-13(16)11-12(3)17/h13-14H,4-11H2,1-3H3
InChIKeyRLIBCKNNAHQHEV-UHFFFAOYSA-N
MW269.38 g/mol
LogP2.55
Rot. Bonds6

About ethyl 2-[2-(2-oxopropyl)azepan-1-yl]butanoate

ethyl 2-[2-(2-oxopropyl)azepan-1-yl]butanoate (PubChem CID 79560859) has the molecular formula C15H27NO3 and a molecular weight of 269.38 g/mol. Its IUPAC name is ethyl 2-[2-(2-oxopropyl)azepan-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[2-(2-oxopropyl)azepan-1-yl]butanoate
PubChem CID79560859
Molecular FormulaC15H27NO3
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Nameethyl 2-[2-(2-oxopropyl)azepan-1-yl]butanoate
SMILESCCOC(=O)C(CC)N1CCCCCC1CC(C)=O
InChIInChI=1S/C15H27NO3/c1-4-14(15(18)19-5-2)16-10-8-6-7-9-13(16)11-12(3)17/h13-14H,4-11H2,1-3H3
InChIKeyRLIBCKNNAHQHEV-UHFFFAOYSA-N
XLogP2.55
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(hydroxymethyl)piperidin-1-yl]butanoate
CID 64662609
2-[2-(2-oxopropyl)piperidin-1-yl]pentanoic acid
CID 83041043
1-(1-propan-2-ylpiperidin-2-yl)propan-2-one
CID 79537839
ethyl 2-(2-cyanopiperidin-1-yl)butanoate
CID 64661949
2-[1-(1-amino-1-oxobutan-2-yl)piperidin-2-yl]acetic acid
CID 62900440
ethyl 2-(2-cyclopentylpyrrolidin-1-yl)butanoate
CID 64662882
ethyl 2-[2-(methylcarbamoyl)piperidin-1-yl]butanoate
CID 64663491
2-(2-ethylazepan-1-yl)butanamide
CID 104691437
ethyl 2-(2-carbamoylpyrrolidin-1-yl)butanoate
CID 64662468
ethyl 2-(2-ethylpyrrolidin-1-yl)pentanoate
CID 83042014
N-butyl-2-[2-(2-oxopropyl)azepan-1-yl]propanamide
CID 79560458
ethyl 6-[2-(2-oxopropyl)azepan-1-yl]hexanoate
CID 79540569

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-oxopropyl)azepan-1-yl]butanoate?
The IUPAC name of ethyl 2-[2-(2-oxopropyl)azepan-1-yl]butanoate (CID 79560859) is ethyl 2-[2-(2-oxopropyl)azepan-1-yl]butanoate.
What is the SMILES notation for ethyl 2-[2-(2-oxopropyl)azepan-1-yl]butanoate?
The canonical SMILES for ethyl 2-[2-(2-oxopropyl)azepan-1-yl]butanoate is CCOC(=O)C(CC)N1CCCCCC1CC(C)=O.
What is the InChIKey of ethyl 2-[2-(2-oxopropyl)azepan-1-yl]butanoate?
The InChIKey is RLIBCKNNAHQHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3/c1-4-14(15(18)19-5-2)16-10-8-6-7-9-13(16)11-12(3)17/h13-14H,4-11H2,1-3H3.
What are the key properties of ethyl 2-[2-(2-oxopropyl)azepan-1-yl]butanoate?
ethyl 2-[2-(2-oxopropyl)azepan-1-yl]butanoate has a molecular weight of 269.38 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-oxopropyl)azepan-1-yl]butanoate is sourced from PubChem (CID 79560859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).