2-[4-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-oxomorpholin-4-ium-4-yl]acetic acid

C16H20N3O6+ — CID 89158341

IUPAC2-[4-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-oxomorpholin-4-ium-4-yl]acetic acid
SMILESNC[C@@H]1CN(c2ccc([N+]3(CC(=O)O)CCOCC3=O)cc2)C(=O)O1
InChIInChI=1S/C16H19N3O6/c17-7-13-8-18(16(23)25-13)11-1-3-12(4-2-11)19(9-15(21)22)5-6-24-10-14(19)20/h1-4,13H,5-10,17H2/p+1/t13-,19?/m1/s1
InChIKeyDLYJWXVAJZTRBC-BSOCMFCZSA-O
MW350.35 g/mol
LogP-0.08
Rot. Bonds5

About 2-[4-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-oxomorpholin-4-ium-4-yl]acetic acid

2-[4-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-oxomorpholin-4-ium-4-yl]acetic acid (PubChem CID 89158341) has the molecular formula C16H20N3O6+ and a molecular weight of 350.35 g/mol. Its IUPAC name is 2-[4-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-oxomorpholin-4-ium-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-oxomorpholin-4-ium-4-yl]acetic acid
PubChem CID89158341
Molecular FormulaC16H20N3O6+
Molecular Weight350.35 g/mol
Exact Mass350.13
IUPAC Name2-[4-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-oxomorpholin-4-ium-4-yl]acetic acid
SMILESNC[C@@H]1CN(c2ccc([N+]3(CC(=O)O)CCOCC3=O)cc2)C(=O)O1
InChIInChI=1S/C16H19N3O6/c17-7-13-8-18(16(23)25-13)11-1-3-12(4-2-11)19(9-15(21)22)5-6-24-10-14(19)20/h1-4,13H,5-10,17H2/p+1/t13-,19?/m1/s1
InChIKeyDLYJWXVAJZTRBC-BSOCMFCZSA-O
XLogP-0.08
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]morpholin-3-one;(E)-but-2-enedioic acid
CID 71548890
(5S)-5-(aminomethyl)-3-(4-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 115056869
4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]benzamide
CID 175803957
5-(aminomethyl)-3-(4-fluorophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 71779050
(5S)-5-(aminomethyl)-3-[4-(3-hydroxymorpholin-4-yl)phenyl]-1,3-oxazolidin-2-one
CID 135215945
(5R)-5-(aminomethyl)-3-(4-ethynylphenyl)-1,3-oxazolidin-2-one
CID 129499040
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]benzenesulfonamide
CID 93181902
5-(aminomethyl)-3-(4-methylsulfonylphenyl)-1,3-oxazolidin-2-one
CID 14011249
2-[3-(4-hydroxyphenyl)-2-oxo-1,3-oxazolidin-5-yl]acetic acid
CID 115060005
(5R)-5-(aminomethyl)-3-(3,4-dichlorophenyl)-1,3-oxazolidin-2-one
CID 42281775
2-[1-[[3-[4-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]azetidin-3-yl]oxyacetic acid
CID 19439147
4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzamide
CID 22966198

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-oxomorpholin-4-ium-4-yl]acetic acid?
The IUPAC name of 2-[4-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-oxomorpholin-4-ium-4-yl]acetic acid (CID 89158341) is 2-[4-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-oxomorpholin-4-ium-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-oxomorpholin-4-ium-4-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-oxomorpholin-4-ium-4-yl]acetic acid is NC[C@@H]1CN(c2ccc([N+]3(CC(=O)O)CCOCC3=O)cc2)C(=O)O1.
What is the InChIKey of 2-[4-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-oxomorpholin-4-ium-4-yl]acetic acid?
The InChIKey is DLYJWXVAJZTRBC-BSOCMFCZSA-O. The full InChI is InChI=1S/C16H19N3O6/c17-7-13-8-18(16(23)25-13)11-1-3-12(4-2-11)19(9-15(21)22)5-6-24-10-14(19)20/h1-4,13H,5-10,17H2/p+1/t13-,19?/m1/s1.
What are the key properties of 2-[4-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-oxomorpholin-4-ium-4-yl]acetic acid?
2-[4-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-oxomorpholin-4-ium-4-yl]acetic acid has a molecular weight of 350.35 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(5R)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-3-oxomorpholin-4-ium-4-yl]acetic acid is sourced from PubChem (CID 89158341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).