methyl 1-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylate

C14H24F3NO3 — CID 79587031

IUPACmethyl 1-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCCC1CCOCC(F)(F)F
InChIInChI=1S/C14H24F3NO3/c1-10(2)18-13(12(19)20-3)7-4-5-11(13)6-8-21-9-14(15,16)17/h10-11,18H,4-9H2,1-3H3
InChIKeyJNCJSMMEPMMCKS-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.67
Rot. Bonds7

About methyl 1-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylate

methyl 1-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylate (PubChem CID 79587031) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is methyl 1-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylate
PubChem CID79587031
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Namemethyl 1-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCCC1CCOCC(F)(F)F
InChIInChI=1S/C14H24F3NO3/c1-10(2)18-13(12(19)20-3)7-4-5-11(13)6-8-21-9-14(15,16)17/h10-11,18H,4-9H2,1-3H3
InChIKeyJNCJSMMEPMMCKS-UHFFFAOYSA-N
XLogP2.67
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.67
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 methyl 1-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylate (CID 79587031) is methyl 1-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylate is COC(=O)C1(NC(C)C)CCCC1CCOCC(F)(F)F.
What is the InChIKey of methyl 1-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylate?
The InChIKey is JNCJSMMEPMMCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-10(2)18-13(12(19)20-3)7-4-5-11(13)6-8-21-9-14(15,16)17/h10-11,18H,4-9H2,1-3H3.
What are the key properties of methyl 1-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylate?
methyl 1-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(propan-2-ylamino)-2-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 79587031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).