trans-(1S,2S)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid

C11H17F2NO4 — CID 42640327

IUPACtrans-(1S,2S)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1[C@@H](C(=O)O)CCC1(F)F
InChIInChI=1S/C11H17F2NO4/c1-10(2,3)18-9(17)14-7-6(8(15)16)4-5-11(7,12)13/h6-7H,4-5H2,1-3H3,(H,14,17)(H,15,16)/t6-,7-/m0/s1
InChIKeyCAKHILUMZKOVDC-BQBZGAKWSA-N
MW265.26 g/mol
LogP2.01
Rot. Bonds2

About trans-(1S,2S)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid

trans-(1S,2S)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid (PubChem CID 42640327) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is trans-(1S,2S)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
PubChem CID42640327
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Nametrans-(1S,2S)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1[C@@H](C(=O)O)CCC1(F)F
InChIInChI=1S/C11H17F2NO4/c1-10(2,3)18-9(17)14-7-6(8(15)16)4-5-11(7,12)13/h6-7H,4-5H2,1-3H3,(H,14,17)(H,15,16)/t6-,7-/m0/s1
InChIKeyCAKHILUMZKOVDC-BQBZGAKWSA-N
XLogP2.01
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid (CID 42640327) is trans-(1S,2S)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1[C@@H](C(=O)O)CCC1(F)F.
What is the InChIKey of trans-(1S,2S)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
The InChIKey is CAKHILUMZKOVDC-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H17F2NO4/c1-10(2,3)18-9(17)14-7-6(8(15)16)4-5-11(7,12)13/h6-7H,4-5H2,1-3H3,(H,14,17)(H,15,16)/t6-,7-/m0/s1.
What are the key properties of trans-(1S,2S)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid?
trans-(1S,2S)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 42640327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).