ethyl 3-[(4,4-difluorocyclohexyl)carbamoylamino]propanoate

C12H20F2N2O3 — CID 121021909

IUPACethyl 3-[(4,4-difluorocyclohexyl)carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C12H20F2N2O3/c1-2-19-10(17)5-8-15-11(18)16-9-3-6-12(13,14)7-4-9/h9H,2-8H2,1H3,(H2,15,16,18)
InChIKeyLGEKRGUSSWLYOS-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.82
Rot. Bonds5

About ethyl 3-[(4,4-difluorocyclohexyl)carbamoylamino]propanoate

ethyl 3-[(4,4-difluorocyclohexyl)carbamoylamino]propanoate (PubChem CID 121021909) has the molecular formula C12H20F2N2O3 and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl 3-[(4,4-difluorocyclohexyl)carbamoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4,4-difluorocyclohexyl)carbamoylamino]propanoate
PubChem CID121021909
Molecular FormulaC12H20F2N2O3
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Nameethyl 3-[(4,4-difluorocyclohexyl)carbamoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C12H20F2N2O3/c1-2-19-10(17)5-8-15-11(18)16-9-3-6-12(13,14)7-4-9/h9H,2-8H2,1H3,(H2,15,16,18)
InChIKeyLGEKRGUSSWLYOS-UHFFFAOYSA-N
XLogP1.82
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4,4-difluorocyclohexyl)carbamoylamino]propanoate?
The IUPAC name of ethyl 3-[(4,4-difluorocyclohexyl)carbamoylamino]propanoate (CID 121021909) is ethyl 3-[(4,4-difluorocyclohexyl)carbamoylamino]propanoate.
What is the SMILES notation for ethyl 3-[(4,4-difluorocyclohexyl)carbamoylamino]propanoate?
The canonical SMILES for ethyl 3-[(4,4-difluorocyclohexyl)carbamoylamino]propanoate is CCOC(=O)CCNC(=O)NC1CCC(F)(F)CC1.
What is the InChIKey of ethyl 3-[(4,4-difluorocyclohexyl)carbamoylamino]propanoate?
The InChIKey is LGEKRGUSSWLYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O3/c1-2-19-10(17)5-8-15-11(18)16-9-3-6-12(13,14)7-4-9/h9H,2-8H2,1H3,(H2,15,16,18).
What are the key properties of ethyl 3-[(4,4-difluorocyclohexyl)carbamoylamino]propanoate?
ethyl 3-[(4,4-difluorocyclohexyl)carbamoylamino]propanoate has a molecular weight of 278.30 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4,4-difluorocyclohexyl)carbamoylamino]propanoate is sourced from PubChem (CID 121021909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).