3-[2-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]carbamoyl]phenyl]propanoic acid

C22H23NO3 — CID 166284924

IUPAC3-[2-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]carbamoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1C(=O)N[C@@H]1C[C@]12CCCc1ccccc12
InChIInChI=1S/C22H23NO3/c24-20(25)12-11-15-6-1-3-9-17(15)21(26)23-19-14-22(19)13-5-8-16-7-2-4-10-18(16)22/h1-4,6-7,9-10,19H,5,8,11-14H2,(H,23,26)(H,24,25)/t19-,22+/m1/s1
InChIKeyKPXSOTFESNEICB-KNQAVFIVSA-N
MW349.43 g/mol
LogP3.48
Rot. Bonds5

About 3-[2-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]carbamoyl]phenyl]propanoic acid

3-[2-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]carbamoyl]phenyl]propanoic acid (PubChem CID 166284924) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-[2-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]carbamoyl]phenyl]propanoic acid
PubChem CID166284924
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name3-[2-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]carbamoyl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1C(=O)N[C@@H]1C[C@]12CCCc1ccccc12
InChIInChI=1S/C22H23NO3/c24-20(25)12-11-15-6-1-3-9-17(15)21(26)23-19-14-22(19)13-5-8-16-7-2-4-10-18(16)22/h1-4,6-7,9-10,19H,5,8,11-14H2,(H,23,26)(H,24,25)/t19-,22+/m1/s1
InChIKeyKPXSOTFESNEICB-KNQAVFIVSA-N
XLogP3.48
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]carbamoyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]carbamoyl]phenyl]propanoic acid (CID 166284924) is 3-[2-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]carbamoyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]carbamoyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]carbamoyl]phenyl]propanoic acid is O=C(O)CCc1ccccc1C(=O)N[C@@H]1C[C@]12CCCc1ccccc12.
What is the InChIKey of 3-[2-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]carbamoyl]phenyl]propanoic acid?
The InChIKey is KPXSOTFESNEICB-KNQAVFIVSA-N. The full InChI is InChI=1S/C22H23NO3/c24-20(25)12-11-15-6-1-3-9-17(15)21(26)23-19-14-22(19)13-5-8-16-7-2-4-10-18(16)22/h1-4,6-7,9-10,19H,5,8,11-14H2,(H,23,26)(H,24,25)/t19-,22+/m1/s1.
What are the key properties of 3-[2-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]carbamoyl]phenyl]propanoic acid?
3-[2-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]carbamoyl]phenyl]propanoic acid has a molecular weight of 349.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1'R,4S)-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-yl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 166284924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).