(E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid

C18H23NO2 — CID 152531799

IUPAC(E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc([C@@H]2CCCN2CC2CCC2)cc1
InChIInChI=1S/C18H23NO2/c20-18(21)11-8-14-6-9-16(10-7-14)17-5-2-12-19(17)13-15-3-1-4-15/h6-11,15,17H,1-5,12-13H2,(H,20,21)/b11-8+/t17-/m0/s1
InChIKeyYJRKRTFDZIZYNG-YRYLYKBFSA-N
MW285.39 g/mol
LogP3.72
Rot. Bonds5

About (E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 152531799) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid
PubChem CID152531799
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc([C@@H]2CCCN2CC2CCC2)cc1
InChIInChI=1S/C18H23NO2/c20-18(21)11-8-14-6-9-16(10-7-14)17-5-2-12-19(17)13-15-3-1-4-15/h6-11,15,17H,1-5,12-13H2,(H,20,21)/b11-8+/t17-/m0/s1
InChIKeyYJRKRTFDZIZYNG-YRYLYKBFSA-N
XLogP3.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid (CID 152531799) is (E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc([C@@H]2CCCN2CC2CCC2)cc1.
What is the InChIKey of (E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is YJRKRTFDZIZYNG-YRYLYKBFSA-N. The full InChI is InChI=1S/C18H23NO2/c20-18(21)11-8-14-6-9-16(10-7-14)17-5-2-12-19(17)13-15-3-1-4-15/h6-11,15,17H,1-5,12-13H2,(H,20,21)/b11-8+/t17-/m0/s1.
What are the key properties of (E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 285.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2S)-1-(cyclobutylmethyl)pyrrolidin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 152531799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).