methyl (4S)-2-amino-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

C18H23N3O4 — CID 51389727

IUPACmethyl (4S)-2-amino-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCn1nc(C)c([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c1C
InChIInChI=1S/C18H23N3O4/c1-5-21-10(3)13(9(2)20-21)15-14-11(22)7-6-8-12(14)25-17(19)16(15)18(23)24-4/h15H,5-8,19H2,1-4H3/t15-/m0/s1
InChIKeyFNDRMUCTWUOEQR-HNNXBMFYSA-N
MW345.40 g/mol
LogP1.98
Rot. Bonds3

About methyl (4S)-2-amino-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

methyl (4S)-2-amino-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 51389727) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl (4S)-2-amino-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-amino-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID51389727
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl (4S)-2-amino-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCn1nc(C)c([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c1C
InChIInChI=1S/C18H23N3O4/c1-5-21-10(3)13(9(2)20-21)15-14-11(22)7-6-8-12(14)25-17(19)16(15)18(23)24-4/h15H,5-8,19H2,1-4H3/t15-/m0/s1
InChIKeyFNDRMUCTWUOEQR-HNNXBMFYSA-N
XLogP1.98
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-amino-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of methyl (4S)-2-amino-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 51389727) is methyl (4S)-2-amino-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for methyl (4S)-2-amino-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for methyl (4S)-2-amino-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is CCn1nc(C)c([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)c1C.
What is the InChIKey of methyl (4S)-2-amino-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is FNDRMUCTWUOEQR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-5-21-10(3)13(9(2)20-21)15-14-11(22)7-6-8-12(14)25-17(19)16(15)18(23)24-4/h15H,5-8,19H2,1-4H3/t15-/m0/s1.
What are the key properties of methyl (4S)-2-amino-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
methyl (4S)-2-amino-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-amino-4-(1-ethyl-3,5-dimethylpyrazol-4-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 51389727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).