ethyl 7-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl-methylamino]heptanoate

C15H27F2NO3 — CID 178018911

IUPACethyl 7-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl-methylamino]heptanoate
SMILESCCOC(=O)CCCCCCN(C)C[C@@]1(CO)CC1(F)F
InChIInChI=1S/C15H27F2NO3/c1-3-21-13(20)8-6-4-5-7-9-18(2)11-14(12-19)10-15(14,16)17/h19H,3-12H2,1-2H3/t14-/m1/s1
InChIKeyXFTHPWDOUTVINB-CQSZACIVSA-N
MW307.38 g/mol
LogP2.45
Rot. Bonds11

About ethyl 7-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl-methylamino]heptanoate

ethyl 7-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl-methylamino]heptanoate (PubChem CID 178018911) has the molecular formula C15H27F2NO3 and a molecular weight of 307.38 g/mol. Its IUPAC name is ethyl 7-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl-methylamino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl-methylamino]heptanoate
PubChem CID178018911
Molecular FormulaC15H27F2NO3
Molecular Weight307.38 g/mol
Exact Mass307.20
IUPAC Nameethyl 7-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl-methylamino]heptanoate
SMILESCCOC(=O)CCCCCCN(C)C[C@@]1(CO)CC1(F)F
InChIInChI=1S/C15H27F2NO3/c1-3-21-13(20)8-6-4-5-7-9-18(2)11-14(12-19)10-15(14,16)17/h19H,3-12H2,1-2H3/t14-/m1/s1
InChIKeyXFTHPWDOUTVINB-CQSZACIVSA-N
XLogP2.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl-methylamino]heptanoate?
The IUPAC name of ethyl 7-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl-methylamino]heptanoate (CID 178018911) is ethyl 7-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl-methylamino]heptanoate.
What is the SMILES notation for ethyl 7-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl-methylamino]heptanoate?
The canonical SMILES for ethyl 7-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl-methylamino]heptanoate is CCOC(=O)CCCCCCN(C)C[C@@]1(CO)CC1(F)F.
What is the InChIKey of ethyl 7-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl-methylamino]heptanoate?
The InChIKey is XFTHPWDOUTVINB-CQSZACIVSA-N. The full InChI is InChI=1S/C15H27F2NO3/c1-3-21-13(20)8-6-4-5-7-9-18(2)11-14(12-19)10-15(14,16)17/h19H,3-12H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl 7-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl-methylamino]heptanoate?
ethyl 7-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl-methylamino]heptanoate has a molecular weight of 307.38 g/mol, XLogP of 2.45, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl-methylamino]heptanoate is sourced from PubChem (CID 178018911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).