1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate

C14H16N2O5 — CID 640725

IUPAC1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate
SMILESCCOC(=O)[C@@H](CC(=O)OC)Nc1nc2ccccc2o1
InChIInChI=1S/C14H16N2O5/c1-3-20-13(18)10(8-12(17)19-2)16-14-15-9-6-4-5-7-11(9)21-14/h4-7,10H,3,8H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyRSOXLPAVLFQJNX-SNVBAGLBSA-N
MW292.29 g/mol
LogP1.73
Rot. Bonds6

About 1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate

1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate (PubChem CID 640725) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate.

Molecular Properties

Compound Name1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate
PubChem CID640725
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate
SMILESCCOC(=O)[C@@H](CC(=O)OC)Nc1nc2ccccc2o1
InChIInChI=1S/C14H16N2O5/c1-3-20-13(18)10(8-12(17)19-2)16-14-15-9-6-4-5-7-11(9)21-14/h4-7,10H,3,8H2,1-2H3,(H,15,16)/t10-/m1/s1
InChIKeyRSOXLPAVLFQJNX-SNVBAGLBSA-N
XLogP1.73
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzoxazol-2-ylamino)hexanoic acid
CID 54895714
(2R)-2-(1,3-benzoxazol-2-ylamino)butanedioic acid
CID 167988946
methyl 3-(1,3-benzoxazol-2-ylamino)propanoate
CID 47277708
methyl 3-(1,3-benzoxazol-2-ylamino)-2-methylpropanoate
CID 67445136
methyl 2-[[(2S)-2-(1,3-benzoxazol-2-ylamino)-3-nitrososulfanylpropanoyl]amino]acetate
CID 44546117
diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate
CID 12529566
1-O-ethyl 4-O-methyl 2-(4-methoxyanilino)butanedioate
CID 59288138
N-(3-methylpentan-2-yl)-1,3-benzoxazol-2-amine
CID 61397667
ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
CID 121221429
N-propyl-1,3-benzoxazol-2-amine
CID 584386
3-(1,3-benzoxazol-2-ylamino)-2-methoxypropanoic acid
CID 106108341
N-(1-methoxyhexan-2-yl)-1,3-benzoxazol-2-amine
CID 133311700

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate?
The IUPAC name of 1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate (CID 640725) is 1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate.
What is the SMILES notation for 1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate?
The canonical SMILES for 1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate is CCOC(=O)[C@@H](CC(=O)OC)Nc1nc2ccccc2o1.
What is the InChIKey of 1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate?
The InChIKey is RSOXLPAVLFQJNX-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-3-20-13(18)10(8-12(17)19-2)16-14-15-9-6-4-5-7-11(9)21-14/h4-7,10H,3,8H2,1-2H3,(H,15,16)/t10-/m1/s1.
What are the key properties of 1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate?
1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate has a molecular weight of 292.29 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 4-O-methyl (2R)-2-(1,3-benzoxazol-2-ylamino)butanedioate is sourced from PubChem (CID 640725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).