methyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate

C15H17F2NO3 — CID 95284034

IUPACmethyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate
SMILESCOC(=O)[C@@H](NC(=O)C1CCCC1)c1cc(F)ccc1F
InChIInChI=1S/C15H17F2NO3/c1-21-15(20)13(11-8-10(16)6-7-12(11)17)18-14(19)9-4-2-3-5-9/h6-9,13H,2-5H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyVELWNNYKANLOCN-ZDUSSCGKSA-N
MW297.30 g/mol
LogP2.49
Rot. Bonds4

About methyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate

methyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate (PubChem CID 95284034) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is methyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate
PubChem CID95284034
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Namemethyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate
SMILESCOC(=O)[C@@H](NC(=O)C1CCCC1)c1cc(F)ccc1F
InChIInChI=1S/C15H17F2NO3/c1-21-15(20)13(11-8-10(16)6-7-12(11)17)18-14(19)9-4-2-3-5-9/h6-9,13H,2-5H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyVELWNNYKANLOCN-ZDUSSCGKSA-N
XLogP2.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate?
The IUPAC name of methyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate (CID 95284034) is methyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate.
What is the SMILES notation for methyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate?
The canonical SMILES for methyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate is COC(=O)[C@@H](NC(=O)C1CCCC1)c1cc(F)ccc1F.
What is the InChIKey of methyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate?
The InChIKey is VELWNNYKANLOCN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-21-15(20)13(11-8-10(16)6-7-12(11)17)18-14(19)9-4-2-3-5-9/h6-9,13H,2-5H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate?
methyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate has a molecular weight of 297.30 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(cyclopentanecarbonylamino)-2-(2,5-difluorophenyl)acetate is sourced from PubChem (CID 95284034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).