2-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]phenyl]-2-methylpropanoic acid

C20H31NO3 — CID 71316735

IUPAC2-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(C(C)(C)C(=O)O)cc1)CN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C20H31NO3/c1-14(11-21-12-15(2)24-16(3)13-21)10-17-6-8-18(9-7-17)20(4,5)19(22)23/h6-9,14-16H,10-13H2,1-5H3,(H,22,23)/t14?,15-,16+
InChIKeyOZMMLYFAEKBWEE-MQVJKMGUSA-N
MW333.47 g/mol
LogP3.34
Rot. Bonds6

About 2-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]phenyl]-2-methylpropanoic acid

2-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]phenyl]-2-methylpropanoic acid (PubChem CID 71316735) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 2-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]phenyl]-2-methylpropanoic acid
PubChem CID71316735
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name2-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]phenyl]-2-methylpropanoic acid
SMILESCC(Cc1ccc(C(C)(C)C(=O)O)cc1)CN1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C20H31NO3/c1-14(11-21-12-15(2)24-16(3)13-21)10-17-6-8-18(9-7-17)20(4,5)19(22)23/h6-9,14-16H,10-13H2,1-5H3,(H,22,23)/t14?,15-,16+
InChIKeyOZMMLYFAEKBWEE-MQVJKMGUSA-N
XLogP3.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]phenyl]-2-methylpropanoic acid (CID 71316735) is 2-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]phenyl]-2-methylpropanoic acid is CC(Cc1ccc(C(C)(C)C(=O)O)cc1)CN1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of 2-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]phenyl]-2-methylpropanoic acid?
The InChIKey is OZMMLYFAEKBWEE-MQVJKMGUSA-N. The full InChI is InChI=1S/C20H31NO3/c1-14(11-21-12-15(2)24-16(3)13-21)10-17-6-8-18(9-7-17)20(4,5)19(22)23/h6-9,14-16H,10-13H2,1-5H3,(H,22,23)/t14?,15-,16+.
What are the key properties of 2-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]phenyl]-2-methylpropanoic acid?
2-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]phenyl]-2-methylpropanoic acid has a molecular weight of 333.47 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 71316735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).