3-[4-[1-[[(2R,3S)-2,3-diphenylcyclopropyl]carbamoyl]piperidin-4-yl]oxyphenyl]propanoic acid

C30H32N2O4 — CID 91667424

IUPAC3-[4-[1-[[(2R,3S)-2,3-diphenylcyclopropyl]carbamoyl]piperidin-4-yl]oxyphenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OC2CCN(C(=O)NC3[C@@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C30H32N2O4/c33-26(34)16-13-21-11-14-24(15-12-21)36-25-17-19-32(20-18-25)30(35)31-29-27(22-7-3-1-4-8-22)28(29)23-9-5-2-6-10-23/h1-12,14-15,25,27-29H,13,16-20H2,(H,31,35)(H,33,34)/t27-,28+,29?
InChIKeyVQQDJLMIDZHNMF-ULJKERAFSA-N
MW484.60 g/mol
LogP5.21
Rot. Bonds8

About 3-[4-[1-[[(2R,3S)-2,3-diphenylcyclopropyl]carbamoyl]piperidin-4-yl]oxyphenyl]propanoic acid

3-[4-[1-[[(2R,3S)-2,3-diphenylcyclopropyl]carbamoyl]piperidin-4-yl]oxyphenyl]propanoic acid (PubChem CID 91667424) has the molecular formula C30H32N2O4 and a molecular weight of 484.60 g/mol. Its IUPAC name is 3-[4-[1-[[(2R,3S)-2,3-diphenylcyclopropyl]carbamoyl]piperidin-4-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[1-[[(2R,3S)-2,3-diphenylcyclopropyl]carbamoyl]piperidin-4-yl]oxyphenyl]propanoic acid
PubChem CID91667424
Molecular FormulaC30H32N2O4
Molecular Weight484.60 g/mol
Exact Mass484.24
IUPAC Name3-[4-[1-[[(2R,3S)-2,3-diphenylcyclopropyl]carbamoyl]piperidin-4-yl]oxyphenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OC2CCN(C(=O)NC3[C@@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1
InChIInChI=1S/C30H32N2O4/c33-26(34)16-13-21-11-14-24(15-12-21)36-25-17-19-32(20-18-25)30(35)31-29-27(22-7-3-1-4-8-22)28(29)23-9-5-2-6-10-23/h1-12,14-15,25,27-29H,13,16-20H2,(H,31,35)(H,33,34)/t27-,28+,29?
InChIKeyVQQDJLMIDZHNMF-ULJKERAFSA-N
XLogP5.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[[(2R,3S)-2,3-diphenylcyclopropyl]carbamoyl]piperidin-4-yl]oxyphenyl]propanoic acid?
The IUPAC name of 3-[4-[1-[[(2R,3S)-2,3-diphenylcyclopropyl]carbamoyl]piperidin-4-yl]oxyphenyl]propanoic acid (CID 91667424) is 3-[4-[1-[[(2R,3S)-2,3-diphenylcyclopropyl]carbamoyl]piperidin-4-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[1-[[(2R,3S)-2,3-diphenylcyclopropyl]carbamoyl]piperidin-4-yl]oxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-[1-[[(2R,3S)-2,3-diphenylcyclopropyl]carbamoyl]piperidin-4-yl]oxyphenyl]propanoic acid is O=C(O)CCc1ccc(OC2CCN(C(=O)NC3[C@@H](c4ccccc4)[C@H]3c3ccccc3)CC2)cc1.
What is the InChIKey of 3-[4-[1-[[(2R,3S)-2,3-diphenylcyclopropyl]carbamoyl]piperidin-4-yl]oxyphenyl]propanoic acid?
The InChIKey is VQQDJLMIDZHNMF-ULJKERAFSA-N. The full InChI is InChI=1S/C30H32N2O4/c33-26(34)16-13-21-11-14-24(15-12-21)36-25-17-19-32(20-18-25)30(35)31-29-27(22-7-3-1-4-8-22)28(29)23-9-5-2-6-10-23/h1-12,14-15,25,27-29H,13,16-20H2,(H,31,35)(H,33,34)/t27-,28+,29?.
What are the key properties of 3-[4-[1-[[(2R,3S)-2,3-diphenylcyclopropyl]carbamoyl]piperidin-4-yl]oxyphenyl]propanoic acid?
3-[4-[1-[[(2R,3S)-2,3-diphenylcyclopropyl]carbamoyl]piperidin-4-yl]oxyphenyl]propanoic acid has a molecular weight of 484.60 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[[(2R,3S)-2,3-diphenylcyclopropyl]carbamoyl]piperidin-4-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 91667424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).