methyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate

C16H23NO3 — CID 106489277

IUPACmethyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate
SMILESCOC(=O)C(CN)(CC1CCC(C)O1)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-12-8-9-14(20-12)10-16(11-17,15(18)19-2)13-6-4-3-5-7-13/h3-7,12,14H,8-11,17H2,1-2H3
InChIKeyYEAVZYSGZVFTHR-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.01
Rot. Bonds5

About methyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate

methyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate (PubChem CID 106489277) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate
PubChem CID106489277
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate
SMILESCOC(=O)C(CN)(CC1CCC(C)O1)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-12-8-9-14(20-12)10-16(11-17,15(18)19-2)13-6-4-3-5-7-13/h3-7,12,14H,8-11,17H2,1-2H3
InChIKeyYEAVZYSGZVFTHR-UHFFFAOYSA-N
XLogP2.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl (1R,2R)-2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate hydrochloride
CID 216867
3-Cyclohexene-1-carboxylic acid, 2-(methylamino)-1-phenyl-, ethyl ester, trans-(+)-
CID 216866
Nortilidine
CID 162321
Bis(2-methylpropyl) 2-amino-3-phenylbutanedioate;hydrochloride
CID 6603218
Ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate
CID 526668
Butyric acid, 4-amino-2-phenyl-, ethyl ester, hydrochloride
CID 48188
Methyl 3-amino-2-phenylpropanoate hydrochloride
CID 42614489
Bisnortilidin
CID 521475
4-Phenyl-1-(3-(tetrahydro-2-furyl)propyl)isonipecotic acid ethyl ester
CID 16749
Isonipecotic acid, 4-phenyl-1-(2-(tetrahydro-2-furyl)ethyl)-, ethyl ester
CID 19060
Cyclopropanecarboxylic acid, 2-(aminomethyl)-1-phenyl-, 1-methylethyl ester, (Z)-, monohydrochloride
CID 59920
Ethyl 3-amino-2-phenylpropanoate hydrochloride
CID 15915818

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate (CID 106489277) is methyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate is COC(=O)C(CN)(CC1CCC(C)O1)c1ccccc1.
What is the InChIKey of methyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate?
The InChIKey is YEAVZYSGZVFTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-8-9-14(20-12)10-16(11-17,15(18)19-2)13-6-4-3-5-7-13/h3-7,12,14H,8-11,17H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate?
methyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate has a molecular weight of 277.36 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-(5-methyloxolan-2-yl)-2-phenylpropanoate is sourced from PubChem (CID 106489277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).