methyl 2-(4,4-difluorocyclohexyl)-3-(methoxycarbonylamino)propanoate

C12H19F2NO4 — CID 162558038

IUPACmethyl 2-(4,4-difluorocyclohexyl)-3-(methoxycarbonylamino)propanoate
SMILESCOC(=O)NCC(C(=O)OC)C1CCC(F)(F)CC1
InChIInChI=1S/C12H19F2NO4/c1-18-10(16)9(7-15-11(17)19-2)8-3-5-12(13,14)6-4-8/h8-9H,3-7H2,1-2H3,(H,15,17)
InChIKeyPBJPVVLNBWGHJG-UHFFFAOYSA-N
MW279.28 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-(4,4-difluorocyclohexyl)-3-(methoxycarbonylamino)propanoate

methyl 2-(4,4-difluorocyclohexyl)-3-(methoxycarbonylamino)propanoate (PubChem CID 162558038) has the molecular formula C12H19F2NO4 and a molecular weight of 279.28 g/mol. Its IUPAC name is methyl 2-(4,4-difluorocyclohexyl)-3-(methoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(4,4-difluorocyclohexyl)-3-(methoxycarbonylamino)propanoate
PubChem CID162558038
Molecular FormulaC12H19F2NO4
Molecular Weight279.28 g/mol
Exact Mass279.13
IUPAC Namemethyl 2-(4,4-difluorocyclohexyl)-3-(methoxycarbonylamino)propanoate
SMILESCOC(=O)NCC(C(=O)OC)C1CCC(F)(F)CC1
InChIInChI=1S/C12H19F2NO4/c1-18-10(16)9(7-15-11(17)19-2)8-3-5-12(13,14)6-4-8/h8-9H,3-7H2,1-2H3,(H,15,17)
InChIKeyPBJPVVLNBWGHJG-UHFFFAOYSA-N
XLogP1.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4-difluorocyclohexyl)-3-(methoxycarbonylamino)propanoate?
The IUPAC name of methyl 2-(4,4-difluorocyclohexyl)-3-(methoxycarbonylamino)propanoate (CID 162558038) is methyl 2-(4,4-difluorocyclohexyl)-3-(methoxycarbonylamino)propanoate.
What is the SMILES notation for methyl 2-(4,4-difluorocyclohexyl)-3-(methoxycarbonylamino)propanoate?
The canonical SMILES for methyl 2-(4,4-difluorocyclohexyl)-3-(methoxycarbonylamino)propanoate is COC(=O)NCC(C(=O)OC)C1CCC(F)(F)CC1.
What is the InChIKey of methyl 2-(4,4-difluorocyclohexyl)-3-(methoxycarbonylamino)propanoate?
The InChIKey is PBJPVVLNBWGHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO4/c1-18-10(16)9(7-15-11(17)19-2)8-3-5-12(13,14)6-4-8/h8-9H,3-7H2,1-2H3,(H,15,17).
What are the key properties of methyl 2-(4,4-difluorocyclohexyl)-3-(methoxycarbonylamino)propanoate?
methyl 2-(4,4-difluorocyclohexyl)-3-(methoxycarbonylamino)propanoate has a molecular weight of 279.28 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4-difluorocyclohexyl)-3-(methoxycarbonylamino)propanoate is sourced from PubChem (CID 162558038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).