ethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate

C13H25NO3 — CID 107405138

IUPACethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate
SMILESCCOC(=O)C(CC)N1CCCC(C)(O)CC1
InChIInChI=1S/C13H25NO3/c1-4-11(12(15)17-5-2)14-9-6-7-13(3,16)8-10-14/h11,16H,4-10H2,1-3H3
InChIKeyAMKZTGXAUZJNIX-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.57
Rot. Bonds4

About ethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate

ethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate (PubChem CID 107405138) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate
PubChem CID107405138
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate
SMILESCCOC(=O)C(CC)N1CCCC(C)(O)CC1
InChIInChI=1S/C13H25NO3/c1-4-11(12(15)17-5-2)14-9-6-7-13(3,16)8-10-14/h11,16H,4-10H2,1-3H3
InChIKeyAMKZTGXAUZJNIX-UHFFFAOYSA-N
XLogP1.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-hydroxy-3-methylpiperidin-1-yl)butanamide
CID 115874209
2-(4-hydroxy-4-methylazepan-1-yl)-3-methoxypropanoic acid
CID 107405187
ethyl 4-hydroxy-4-methylazepane-1-carboxylate
CID 107406895
ethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate
CID 124776571
ethyl 2-(4-methylpiperidin-1-yl)butanoate
CID 64663481
ethyl 2-(2,8-diazaspiro[5.5]undecan-2-yl)butanoate
CID 102850302
4-methyl-1-pentan-2-ylazepan-4-ol
CID 107886062
diethyl (2S)-2-pyrrolidin-1-ylbutanedioate
CID 7060753
ethyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropanoate
CID 81097454
ethyl 2-(4-tert-butylazepan-1-yl)butanoate
CID 64661071
ethyl 2-(2,2-dimethylmorpholin-4-yl)butanoate
CID 64661671
methyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate
CID 107405180

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate?
The IUPAC name of ethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate (CID 107405138) is ethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate.
What is the SMILES notation for ethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate?
The canonical SMILES for ethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate is CCOC(=O)C(CC)N1CCCC(C)(O)CC1.
What is the InChIKey of ethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate?
The InChIKey is AMKZTGXAUZJNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-11(12(15)17-5-2)14-9-6-7-13(3,16)8-10-14/h11,16H,4-10H2,1-3H3.
What are the key properties of ethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate?
ethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate has a molecular weight of 243.35 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate is sourced from PubChem (CID 107405138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).