tert-butyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]propanoate

C14H23F2NO3 — CID 177183344

IUPACtert-butyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C14H23F2NO3/c1-13(2,3)20-11(18)6-9-17-12(19)10-4-7-14(15,16)8-5-10/h10H,4-9H2,1-3H3,(H,17,19)
InChIKeyPKQOGTXKZUCULS-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.66
Rot. Bonds4

About tert-butyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]propanoate

tert-butyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]propanoate (PubChem CID 177183344) has the molecular formula C14H23F2NO3 and a molecular weight of 291.34 g/mol. Its IUPAC name is tert-butyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]propanoate
PubChem CID177183344
Molecular FormulaC14H23F2NO3
Molecular Weight291.34 g/mol
Exact Mass291.16
IUPAC Nametert-butyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C14H23F2NO3/c1-13(2,3)20-11(18)6-9-17-12(19)10-4-7-14(15,16)8-5-10/h10H,4-9H2,1-3H3,(H,17,19)
InChIKeyPKQOGTXKZUCULS-UHFFFAOYSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]propanoate?
The IUPAC name of tert-butyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]propanoate (CID 177183344) is tert-butyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]propanoate.
What is the SMILES notation for tert-butyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]propanoate?
The canonical SMILES for tert-butyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]propanoate is CC(C)(C)OC(=O)CCNC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of tert-butyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]propanoate?
The InChIKey is PKQOGTXKZUCULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2NO3/c1-13(2,3)20-11(18)6-9-17-12(19)10-4-7-14(15,16)8-5-10/h10H,4-9H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]propanoate?
tert-butyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]propanoate has a molecular weight of 291.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4,4-difluorocyclohexanecarbonyl)amino]propanoate is sourced from PubChem (CID 177183344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).