methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C14H23F2NO4 — CID 59201511

IUPACmethyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](CC1C[C@H]([C@H](C1)F)F)C(=O)OC
InChIInChI=1S/C14H23F2NO4/c1-14(2,3)21-13(19)17-11(12(18)20-4)7-8-5-9(15)10(16)6-8/h8-11H,5-7H2,1-4H3,(H,17,19)/t8?,9-,10+,11-/m1/s1
InChIKeyYGWLTKNUOURQSL-HUAZRZQGSA-N
MW307.33 g/mol
LogP2.80
Rot. Bonds7

About methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 59201511) has the molecular formula C14H23F2NO4 and a molecular weight of 307.33 g/mol. Its IUPAC name is methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID59201511
Molecular FormulaC14H23F2NO4
Molecular Weight307.33 g/mol
Exact Mass307.16
IUPAC Namemethyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)N[C@H](CC1C[C@H]([C@H](C1)F)F)C(=O)OC
InChIInChI=1S/C14H23F2NO4/c1-14(2,3)21-13(19)17-11(12(18)20-4)7-8-5-9(15)10(16)6-8/h8-11H,5-7H2,1-4H3,(H,17,19)/t8?,9-,10+,11-/m1/s1
InChIKeyYGWLTKNUOURQSL-HUAZRZQGSA-N
XLogP2.80
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity374

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 59201511) is methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)N[C@H](CC1C[C@H]([C@H](C1)F)F)C(=O)OC.
What is the InChIKey of methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is YGWLTKNUOURQSL-HUAZRZQGSA-N. The full InChI is InChI=1S/C14H23F2NO4/c1-14(2,3)21-13(19)17-11(12(18)20-4)7-8-5-9(15)10(16)6-8/h8-11H,5-7H2,1-4H3,(H,17,19)/t8?,9-,10+,11-/m1/s1.
What are the key properties of methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 307.33 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(3R,4S)-3,4-difluorocyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 59201511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).