methyl 1-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]cyclopentane-1-carboxylate

C15H19F2NO3 — CID 56971699

IUPACmethyl 1-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NCC(O)c2cc(F)cc(F)c2)CCCC1
InChIInChI=1S/C15H19F2NO3/c1-21-14(20)15(4-2-3-5-15)18-9-13(19)10-6-11(16)8-12(17)7-10/h6-8,13,18-19H,2-5,9H2,1H3
InChIKeyKYMYFJSNOJTYAE-UHFFFAOYSA-N
MW299.32 g/mol
LogP2.07
Rot. Bonds5

About methyl 1-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]cyclopentane-1-carboxylate

methyl 1-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]cyclopentane-1-carboxylate (PubChem CID 56971699) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is methyl 1-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]cyclopentane-1-carboxylate
PubChem CID56971699
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Namemethyl 1-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NCC(O)c2cc(F)cc(F)c2)CCCC1
InChIInChI=1S/C15H19F2NO3/c1-21-14(20)15(4-2-3-5-15)18-9-13(19)10-6-11(16)8-12(17)7-10/h6-8,13,18-19H,2-5,9H2,1H3
InChIKeyKYMYFJSNOJTYAE-UHFFFAOYSA-N
XLogP2.07
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]cyclopentane-1-carboxylate (CID 56971699) is methyl 1-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]cyclopentane-1-carboxylate is COC(=O)C1(NCC(O)c2cc(F)cc(F)c2)CCCC1.
What is the InChIKey of methyl 1-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]cyclopentane-1-carboxylate?
The InChIKey is KYMYFJSNOJTYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-21-14(20)15(4-2-3-5-15)18-9-13(19)10-6-11(16)8-12(17)7-10/h6-8,13,18-19H,2-5,9H2,1H3.
What are the key properties of methyl 1-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]cyclopentane-1-carboxylate?
methyl 1-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]cyclopentane-1-carboxylate has a molecular weight of 299.32 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[2-(3,5-difluorophenyl)-2-hydroxyethyl]amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 56971699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).