ethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate

C14H26F3NO3 — CID 66274410

IUPACethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate
SMILESCCOC(=O)C(C)(CCCOC(C)C(F)(F)F)NC(C)C
InChIInChI=1S/C14H26F3NO3/c1-6-20-12(19)13(5,18-10(2)3)8-7-9-21-11(4)14(15,16)17/h10-11,18H,6-9H2,1-5H3
InChIKeySHNWYMFPDJBEBQ-UHFFFAOYSA-N
MW313.36 g/mol
LogP3.05
Rot. Bonds9

About ethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate

ethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate (PubChem CID 66274410) has the molecular formula C14H26F3NO3 and a molecular weight of 313.36 g/mol. Its IUPAC name is ethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate
PubChem CID66274410
Molecular FormulaC14H26F3NO3
Molecular Weight313.36 g/mol
Exact Mass313.19
IUPAC Nameethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate
SMILESCCOC(=O)C(C)(CCCOC(C)C(F)(F)F)NC(C)C
InChIInChI=1S/C14H26F3NO3/c1-6-20-12(19)13(5,18-10(2)3)8-7-9-21-11(4)14(15,16)17/h10-11,18H,6-9H2,1-5H3
InChIKeySHNWYMFPDJBEBQ-UHFFFAOYSA-N
XLogP3.05
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 53.05
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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Related Compounds

methyl 2-(ethylamino)-2-methyl-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate
CID 66275923
ethyl 5-(2-cyclopropylethoxy)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 106204394
ethyl 5-(cyclopentylmethoxy)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66323112
ethyl 2-methyl-2-(methylamino)-4-(4,4,4-trifluorobutoxy)pentanoate
CID 82792603
2-methyl-2-(propylamino)-6-(1,1,1-trifluoropropan-2-yloxy)hexanamide
CID 66275068
ethyl 4-[2-(2-methoxyethoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanoate
CID 104565270
ethyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755733
ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66129175
ethyl 2-(butan-2-ylamino)-2-methylheptanoate
CID 80557803
2-ethyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentan-1-ol
CID 106810631
ethyl 2-methyl-2-(propan-2-ylamino)-4-(2,2,2-trifluoroethoxy)pentanoate
CID 64707611
ethyl 2-methyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-(propan-2-ylamino)butanoate
CID 115942549

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate?
The IUPAC name of ethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate (CID 66274410) is ethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate.
What is the SMILES notation for ethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate?
The canonical SMILES for ethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate is CCOC(=O)C(C)(CCCOC(C)C(F)(F)F)NC(C)C.
What is the InChIKey of ethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate?
The InChIKey is SHNWYMFPDJBEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3NO3/c1-6-20-12(19)13(5,18-10(2)3)8-7-9-21-11(4)14(15,16)17/h10-11,18H,6-9H2,1-5H3.
What are the key properties of ethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate?
ethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate has a molecular weight of 313.36 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(propan-2-ylamino)-5-(1,1,1-trifluoropropan-2-yloxy)pentanoate is sourced from PubChem (CID 66274410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).