(2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid

C15H17N3O7 — CID 68988915

IUPAC(2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)[C@H](CCOc2ccc3[nH]c(=O)oc3c2)C1
InChIInChI=1S/C15H17N3O7/c19-13-16-11-2-1-10(7-12(11)25-13)24-6-3-9-8-17(14(20)21)4-5-18(9)15(22)23/h1-2,7,9H,3-6,8H2,(H,16,19)(H,20,21)(H,22,23)/t9-/m1/s1
InChIKeyILMIPPZSZHORMV-SECBINFHSA-N
MW351.32 g/mol
LogP1.23
Rot. Bonds4

About (2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid

(2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid (PubChem CID 68988915) has the molecular formula C15H17N3O7 and a molecular weight of 351.32 g/mol. Its IUPAC name is (2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid
PubChem CID68988915
Molecular FormulaC15H17N3O7
Molecular Weight351.32 g/mol
Exact Mass351.11
IUPAC Name(2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid
SMILESO=C(O)N1CCN(C(=O)O)[C@H](CCOc2ccc3[nH]c(=O)oc3c2)C1
InChIInChI=1S/C15H17N3O7/c19-13-16-11-2-1-10(7-12(11)25-13)24-6-3-9-8-17(14(20)21)4-5-18(9)15(22)23/h1-2,7,9H,3-6,8H2,(H,16,19)(H,20,21)(H,22,23)/t9-/m1/s1
InChIKeyILMIPPZSZHORMV-SECBINFHSA-N
XLogP1.23
TPSA136.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid with MolForge

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Related Compounds

(2R)-2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68985199
(2R)-2-[2-[4-(2-methoxy-2-oxoethyl)phenoxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68990230
(2R)-2-[2-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-6-yl]oxy]ethyl]piperazine-1,4-dicarboxylic acid
CID 68990131
2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 139450362
(2R)-2-[2-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid
CID 68985408
6-[2-[4-[[(1R,2S)-2-phenylcyclopropyl]amino]piperidin-1-yl]ethoxy]-3H-1,3-benzoxazol-2-one
CID 129280538
6-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361367
6-[3-[4-(4-chlorophenyl)-1,4-diazepan-1-yl]propoxy]-3H-1,3-benzoxazol-2-one
CID 143892744
3-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1-carboxylic acid
CID 69174887
N,N-diethyl-4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxamide
CID 110400164
(2R)-2-[2-[1-ethyl-4-(2-methoxy-2-oxoethyl)pyrazol-3-yl]oxyethyl]piperazine-1,4-dicarboxylic acid
CID 68992233
6-[4-(2-phenylacetyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400141

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid?
The IUPAC name of (2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid (CID 68988915) is (2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid.
What is the SMILES notation for (2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid?
The canonical SMILES for (2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid is O=C(O)N1CCN(C(=O)O)[C@H](CCOc2ccc3[nH]c(=O)oc3c2)C1.
What is the InChIKey of (2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid?
The InChIKey is ILMIPPZSZHORMV-SECBINFHSA-N. The full InChI is InChI=1S/C15H17N3O7/c19-13-16-11-2-1-10(7-12(11)25-13)24-6-3-9-8-17(14(20)21)4-5-18(9)15(22)23/h1-2,7,9H,3-6,8H2,(H,16,19)(H,20,21)(H,22,23)/t9-/m1/s1.
What are the key properties of (2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid?
(2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid has a molecular weight of 351.32 g/mol, XLogP of 1.23, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(2-oxo-3H-1,3-benzoxazol-6-yl)oxy]ethyl]piperazine-1,4-dicarboxylic acid is sourced from PubChem (CID 68988915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).