methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate

C16H23F2N3O4 — CID 171790769

IUPACmethyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)OCc1cc(C)n(C)n1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H23F2N3O4/c1-10-8-12(20-21(10)2)9-25-15(23)19-13(14(22)24-3)11-4-6-16(17,18)7-5-11/h8,11,13H,4-7,9H2,1-3H3,(H,19,23)/t13-/m0/s1
InChIKeyCGBNLCNJCSEIOS-ZDUSSCGKSA-N
MW359.37 g/mol
LogP2.32
Rot. Bonds5

About methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate

methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate (PubChem CID 171790769) has the molecular formula C16H23F2N3O4 and a molecular weight of 359.37 g/mol. Its IUPAC name is methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate
PubChem CID171790769
Molecular FormulaC16H23F2N3O4
Molecular Weight359.37 g/mol
Exact Mass359.17
IUPAC Namemethyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate
SMILESCOC(=O)[C@@H](NC(=O)OCc1cc(C)n(C)n1)C1CCC(F)(F)CC1
InChIInChI=1S/C16H23F2N3O4/c1-10-8-12(20-21(10)2)9-25-15(23)19-13(14(22)24-3)11-4-6-16(17,18)7-5-11/h8,11,13H,4-7,9H2,1-3H3,(H,19,23)/t13-/m0/s1
InChIKeyCGBNLCNJCSEIOS-ZDUSSCGKSA-N
XLogP2.32
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate?
The IUPAC name of methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate (CID 171790769) is methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate.
What is the SMILES notation for methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate?
The canonical SMILES for methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate is COC(=O)[C@@H](NC(=O)OCc1cc(C)n(C)n1)C1CCC(F)(F)CC1.
What is the InChIKey of methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate?
The InChIKey is CGBNLCNJCSEIOS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23F2N3O4/c1-10-8-12(20-21(10)2)9-25-15(23)19-13(14(22)24-3)11-4-6-16(17,18)7-5-11/h8,11,13H,4-7,9H2,1-3H3,(H,19,23)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate?
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate has a molecular weight of 359.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4,4-difluorocyclohexyl)-2-[(1,5-dimethylpyrazol-3-yl)methoxycarbonylamino]acetate is sourced from PubChem (CID 171790769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).