ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate

C15H29NO3 — CID 83042795

IUPACethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate
SMILESCCCC(C(=O)OCC)C1(O)CCCN(CC)CC1
InChIInChI=1S/C15H29NO3/c1-4-8-13(14(17)19-6-3)15(18)9-7-11-16(5-2)12-10-15/h13,18H,4-12H2,1-3H3
InChIKeyIDNXVCVHNHIYFC-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.20
Rot. Bonds6

About ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate

ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate (PubChem CID 83042795) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate
PubChem CID83042795
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nameethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate
SMILESCCCC(C(=O)OCC)C1(O)CCCN(CC)CC1
InChIInChI=1S/C15H29NO3/c1-4-8-13(14(17)19-6-3)15(18)9-7-11-16(5-2)12-10-15/h13,18H,4-12H2,1-3H3
InChIKeyIDNXVCVHNHIYFC-UHFFFAOYSA-N
XLogP2.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate
CID 79366817
ethyl 2-fluoro-2-(4-hydroxy-1-propylazepan-4-yl)acetate
CID 79366738
tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate
CID 66337460
ethyl 2-(3-hydroxy-1-propan-2-ylpyrrolidin-3-yl)pentanoate
CID 83043694
ethyl 1-ethyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 60787165
methyl 2-(1-ethyl-4-hydroxypiperidin-4-yl)propanoate
CID 62393991
2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid
CID 65076967
ethyl 4-acetyl-1-ethylpiperidine-4-carboxylate
CID 141202232
1-ethyl-4-(methylamino)azepane-4-carboxylic acid
CID 65075798
ethyl 2-(1-ethyl-4-hydroxypiperidin-4-yl)acetate
CID 62395927
2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid
CID 62398428
1-ethyl-4-(propan-2-ylamino)azepane-4-carboxylic acid
CID 65075898

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate?
The IUPAC name of ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate (CID 83042795) is ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate.
What is the SMILES notation for ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate?
The canonical SMILES for ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate is CCCC(C(=O)OCC)C1(O)CCCN(CC)CC1.
What is the InChIKey of ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate?
The InChIKey is IDNXVCVHNHIYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-4-8-13(14(17)19-6-3)15(18)9-7-11-16(5-2)12-10-15/h13,18H,4-12H2,1-3H3.
What are the key properties of ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate?
ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate has a molecular weight of 271.40 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate is sourced from PubChem (CID 83042795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).