ethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H27F2NO4 — CID 58967440

IUPACethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(CC1CCC(F)(F)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27F2NO4/c1-5-22-13(20)12(19-14(21)23-15(2,3)4)10-11-6-8-16(17,18)9-7-11/h11-12H,5-10H2,1-4H3,(H,19,21)
InChIKeyQYUNXNWOIHYKOV-UHFFFAOYSA-N
MW335.39 g/mol
LogP3.66
Rot. Bonds5

About ethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 58967440) has the molecular formula C16H27F2NO4 and a molecular weight of 335.39 g/mol. Its IUPAC name is ethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID58967440
Molecular FormulaC16H27F2NO4
Molecular Weight335.39 g/mol
Exact Mass335.19
IUPAC Nameethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(CC1CCC(F)(F)CC1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H27F2NO4/c1-5-22-13(20)12(19-14(21)23-15(2,3)4)10-11-6-8-16(17,18)9-7-11/h11-12H,5-10H2,1-4H3,(H,19,21)
InChIKeyQYUNXNWOIHYKOV-UHFFFAOYSA-N
XLogP3.66
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate 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 ethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 58967440) is ethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C(CC1CCC(F)(F)CC1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is QYUNXNWOIHYKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2NO4/c1-5-22-13(20)12(19-14(21)23-15(2,3)4)10-11-6-8-16(17,18)9-7-11/h11-12H,5-10H2,1-4H3,(H,19,21).
What are the key properties of ethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 335.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 58967440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).