2-[2-[[(1R,2S)-2-cyclobutylcyclopropyl]carbamoyl]phenyl]benzoic acid

C21H21NO3 — CID 136582971

IUPAC2-[2-[[(1R,2S)-2-cyclobutylcyclopropyl]carbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1C(=O)N[C@@H]1C[C@H]1C1CCC1
InChIInChI=1S/C21H21NO3/c23-20(22-19-12-18(19)13-6-5-7-13)16-10-3-1-8-14(16)15-9-2-4-11-17(15)21(24)25/h1-4,8-11,13,18-19H,5-7,12H2,(H,22,23)(H,24,25)/t18-,19+/m0/s1
InChIKeyIDXSJDPDGPCEOH-RBUKOAKNSA-N
MW335.40 g/mol
LogP3.97
Rot. Bonds5

About 2-[2-[[(1R,2S)-2-cyclobutylcyclopropyl]carbamoyl]phenyl]benzoic acid

2-[2-[[(1R,2S)-2-cyclobutylcyclopropyl]carbamoyl]phenyl]benzoic acid (PubChem CID 136582971) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[2-[[(1R,2S)-2-cyclobutylcyclopropyl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[(1R,2S)-2-cyclobutylcyclopropyl]carbamoyl]phenyl]benzoic acid
PubChem CID136582971
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-[2-[[(1R,2S)-2-cyclobutylcyclopropyl]carbamoyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1C(=O)N[C@@H]1C[C@H]1C1CCC1
InChIInChI=1S/C21H21NO3/c23-20(22-19-12-18(19)13-6-5-7-13)16-10-3-1-8-14(16)15-9-2-4-11-17(15)21(24)25/h1-4,8-11,13,18-19H,5-7,12H2,(H,22,23)(H,24,25)/t18-,19+/m0/s1
InChIKeyIDXSJDPDGPCEOH-RBUKOAKNSA-N
XLogP3.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R,2S)-2-cyclobutylcyclopropyl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[[(1R,2S)-2-cyclobutylcyclopropyl]carbamoyl]phenyl]benzoic acid (CID 136582971) is 2-[2-[[(1R,2S)-2-cyclobutylcyclopropyl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[[(1R,2S)-2-cyclobutylcyclopropyl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[[(1R,2S)-2-cyclobutylcyclopropyl]carbamoyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccccc1C(=O)N[C@@H]1C[C@H]1C1CCC1.
What is the InChIKey of 2-[2-[[(1R,2S)-2-cyclobutylcyclopropyl]carbamoyl]phenyl]benzoic acid?
The InChIKey is IDXSJDPDGPCEOH-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H21NO3/c23-20(22-19-12-18(19)13-6-5-7-13)16-10-3-1-8-14(16)15-9-2-4-11-17(15)21(24)25/h1-4,8-11,13,18-19H,5-7,12H2,(H,22,23)(H,24,25)/t18-,19+/m0/s1.
What are the key properties of 2-[2-[[(1R,2S)-2-cyclobutylcyclopropyl]carbamoyl]phenyl]benzoic acid?
2-[2-[[(1R,2S)-2-cyclobutylcyclopropyl]carbamoyl]phenyl]benzoic acid has a molecular weight of 335.40 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R,2S)-2-cyclobutylcyclopropyl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 136582971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).