6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid

C14H15ClN2O4 — CID 66874118

IUPAC6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid
SMILESCC[C@H]1COCCN1c1nc2c(C(=O)O)cc(Cl)cc2o1
InChIInChI=1S/C14H15ClN2O4/c1-2-9-7-20-4-3-17(9)14-16-12-10(13(18)19)5-8(15)6-11(12)21-14/h5-6,9H,2-4,7H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyPMNVORYIKVZHDE-VIFPVBQESA-N
MW310.74 g/mol
LogP2.79
Rot. Bonds3

About 6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid

6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid (PubChem CID 66874118) has the molecular formula C14H15ClN2O4 and a molecular weight of 310.74 g/mol. Its IUPAC name is 6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid
PubChem CID66874118
Molecular FormulaC14H15ClN2O4
Molecular Weight310.74 g/mol
Exact Mass310.07
IUPAC Name6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid
SMILESCC[C@H]1COCCN1c1nc2c(C(=O)O)cc(Cl)cc2o1
InChIInChI=1S/C14H15ClN2O4/c1-2-9-7-20-4-3-17(9)14-16-12-10(13(18)19)5-8(15)6-11(12)21-14/h5-6,9H,2-4,7H2,1H3,(H,18,19)/t9-/m0/s1
InChIKeyPMNVORYIKVZHDE-VIFPVBQESA-N
XLogP2.79
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-(9-methyl-3-bicyclo[3.3.1]nonanyl)-2-[(3S)-3-methylmorpholin-4-yl]-1,3-benzoxazole-4-carboxamide
CID 163576723
2-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]morpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid
CID 66874901
2-[(3S)-3-ethylmorpholin-4-yl]-N-[(1R,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-1,3-benzoxazole-4-carboxamide
CID 52945489
methyl 2-chloro-6-(3-ethylmorpholin-4-yl)pyrimidine-4-carboxylate
CID 76561309
lithium;6-chloro-2-[(2S,6S)-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-1,3-benzoxazole-4-carboxylic acid;hydride
CID 173026707
1-[2-[(3R)-3-ethylmorpholin-4-yl]phenyl]ethanone
CID 5325728
2-[3-(hydroxymethyl)morpholin-4-yl]-1,3-benzoxazole-6-carboxylic acid
CID 116691705
ethyl 2-(3-ethylmorpholin-4-yl)-1,3-oxazole-4-carboxylate
CID 113377140
4-(6-chloro-2-pyridinyl)-3-ethylmorpholine
CID 63585973
5-chloro-2-(3-ethylmorpholin-4-yl)benzaldehyde
CID 114843991
1-(3-ethylmorpholin-4-yl)isoquinoline-3-carboxylic acid
CID 43613541
3-[[2-chloro-6-[(3S)-3-ethylmorpholin-4-yl]pyrimidin-4-yl]methylsulfonyl]propanoic acid
CID 155388408

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid (CID 66874118) is 6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid is CC[C@H]1COCCN1c1nc2c(C(=O)O)cc(Cl)cc2o1.
What is the InChIKey of 6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is PMNVORYIKVZHDE-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15ClN2O4/c1-2-9-7-20-4-3-17(9)14-16-12-10(13(18)19)5-8(15)6-11(12)21-14/h5-6,9H,2-4,7H2,1H3,(H,18,19)/t9-/m0/s1.
What are the key properties of 6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid?
6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 310.74 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(3S)-3-ethylmorpholin-4-yl]-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 66874118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).