methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate

C17H25NO3 — CID 116635216

IUPACmethyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate
SMILESCOC(=O)C(CN1CCCCCC1CO)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-21-17(20)16(14-8-4-2-5-9-14)12-18-11-7-3-6-10-15(18)13-19/h2,4-5,8-9,15-16,19H,3,6-7,10-13H2,1H3
InChIKeyBKDWYNAMQMCVMA-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.18
Rot. Bonds5

About methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate

methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate (PubChem CID 116635216) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate
PubChem CID116635216
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Namemethyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate
SMILESCOC(=O)C(CN1CCCCCC1CO)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-21-17(20)16(14-8-4-2-5-9-14)12-18-11-7-3-6-10-15(18)13-19/h2,4-5,8-9,15-16,19H,3,6-7,10-13H2,1H3
InChIKeyBKDWYNAMQMCVMA-UHFFFAOYSA-N
XLogP2.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-2-phenylpropanoate
CID 64567719
methyl 3-(2,3-dimethylpiperidin-1-yl)-2-phenylpropanoate
CID 64566277
methyl 3-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylpropanoate
CID 64564821
benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate
CID 106484533
methyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-phenylpropanoate
CID 64567065
[1-[2-methyl-3-(methylamino)-3-phenylpropyl]piperidin-2-yl]methanol
CID 62617928
[1-(3-amino-2,2-dimethyl-3-phenylpropyl)azepan-2-yl]methanol
CID 116638200
3-[2-(2-hydroxyethyl)piperidin-1-yl]-2-phenylpropanethioamide
CID 64536512
methyl 3-(3-methoxypiperidin-1-yl)-2-phenylpropanoate
CID 102959585
methyl 3-[3-(aminomethyl)piperidin-1-yl]-2-phenylpropanoate
CID 64559049
3-[2-(hydroxymethyl)azepan-1-yl]-2,2-dimethyl-1-phenylpropan-1-ol
CID 116638232
methylamino 2-[2-(hydroxymethyl)piperidin-1-yl]-2-phenylacetate
CID 175247187

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate?
The IUPAC name of methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate (CID 116635216) is methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate.
What is the SMILES notation for methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate?
The canonical SMILES for methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate is COC(=O)C(CN1CCCCCC1CO)c1ccccc1.
What is the InChIKey of methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate?
The InChIKey is BKDWYNAMQMCVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-21-17(20)16(14-8-4-2-5-9-14)12-18-11-7-3-6-10-15(18)13-19/h2,4-5,8-9,15-16,19H,3,6-7,10-13H2,1H3.
What are the key properties of methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate?
methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate has a molecular weight of 291.39 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(hydroxymethyl)azepan-1-yl]-2-phenylpropanoate is sourced from PubChem (CID 116635216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).