3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one

C13H17NO3 — CID 55246108

IUPAC3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one
SMILESCc1ccc([C@H](C)N)c(OC2CCOC2=O)c1
InChIInChI=1S/C13H17NO3/c1-8-3-4-10(9(2)14)12(7-8)17-11-5-6-16-13(11)15/h3-4,7,9,11H,5-6,14H2,1-2H3/t9-,11?/m0/s1
InChIKeyDHBVCMQJAXPFSH-FTNKSUMCSA-N
MW235.28 g/mol
LogP1.71
Rot. Bonds3

About 3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one

3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one (PubChem CID 55246108) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one.

Molecular Properties

Compound Name3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one
PubChem CID55246108
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one
SMILESCc1ccc([C@H](C)N)c(OC2CCOC2=O)c1
InChIInChI=1S/C13H17NO3/c1-8-3-4-10(9(2)14)12(7-8)17-11-5-6-16-13(11)15/h3-4,7,9,11H,5-6,14H2,1-2H3/t9-,11?/m0/s1
InChIKeyDHBVCMQJAXPFSH-FTNKSUMCSA-N
XLogP1.71
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-fluoro-4-methylphenoxy)oxolan-2-one
CID 143191698
1-[4-methyl-2-(oxan-4-yloxy)phenyl]ethanamine
CID 63935405
3-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]oxolan-2-one
CID 102948579
(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one
CID 8538618
3-(3-methylphenoxy)oxolan-2-one
CID 71360233
carbon dioxide;(3S)-3-(4-methyl-2-nitrophenoxy)oxolan-2-one
CID 159477919
2-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]cyclohexan-1-ol
CID 78947415
(1R)-1-[2-(1,1-dioxothiolan-3-yl)oxy-4-methylphenyl]ethanamine
CID 55246862
(1S)-1-[2-(cyclopropylmethoxy)-4-methylphenyl]ethanamine
CID 78947289
1-(2-methoxy-4-methylphenyl)ethanamine;hydrochloride
CID 127021057
[(3S)-2-oxooxolan-3-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8728569
(1R)-1-[2-(cyclopentylmethoxy)-4-methylphenyl]ethanamine
CID 63650863

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one?
The IUPAC name of 3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one (CID 55246108) is 3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one.
What is the SMILES notation for 3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one?
The canonical SMILES for 3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one is Cc1ccc([C@H](C)N)c(OC2CCOC2=O)c1.
What is the InChIKey of 3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one?
The InChIKey is DHBVCMQJAXPFSH-FTNKSUMCSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-3-4-10(9(2)14)12(7-8)17-11-5-6-16-13(11)15/h3-4,7,9,11H,5-6,14H2,1-2H3/t9-,11?/m0/s1.
What are the key properties of 3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one?
3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one has a molecular weight of 235.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1S)-1-aminoethyl]-5-methylphenoxy]oxolan-2-one is sourced from PubChem (CID 55246108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).