1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid

C16H16F3NO3 — CID 124700304

IUPAC1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)[C@H]1C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)12-5-2-1-4-9(12)10-8-11(10)13(21)20-15(14(22)23)6-3-7-15/h1-2,4-5,10-11H,3,6-8H2,(H,20,21)(H,22,23)/t10-,11-/m0/s1
InChIKeyPUTDOOJMJJQRCV-QWRGUYRKSA-N
MW327.30 g/mol
LogP2.93
Rot. Bonds4

About 1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid

1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 124700304) has the molecular formula C16H16F3NO3 and a molecular weight of 327.30 g/mol. Its IUPAC name is 1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID124700304
Molecular FormulaC16H16F3NO3
Molecular Weight327.30 g/mol
Exact Mass327.11
IUPAC Name1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCC1)[C@H]1C[C@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H16F3NO3/c17-16(18,19)12-5-2-1-4-9(12)10-8-11(10)13(21)20-15(14(22)23)6-3-7-15/h1-2,4-5,10-11H,3,6-8H2,(H,20,21)(H,22,23)/t10-,11-/m0/s1
InChIKeyPUTDOOJMJJQRCV-QWRGUYRKSA-N
XLogP2.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid (CID 124700304) is 1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid is O=C(NC1(C(=O)O)CCC1)[C@H]1C[C@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is PUTDOOJMJJQRCV-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H16F3NO3/c17-16(18,19)12-5-2-1-4-9(12)10-8-11(10)13(21)20-15(14(22)23)6-3-7-15/h1-2,4-5,10-11H,3,6-8H2,(H,20,21)(H,22,23)/t10-,11-/m0/s1.
What are the key properties of 1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid?
1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 327.30 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R)-2-[2-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 124700304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).