ethyl (E)-3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-enoate

C22H25NO3 — CID 139095804

IUPACethyl (E)-3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/N1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-2-26-21(24)15-17-23-16-9-14-20(23)22(25,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,15,17,20,25H,2,9,14,16H2,1H3/b17-15+/t20-/m0/s1
InChIKeyAZIMWNBIGCHQLY-UQCBTIDJSA-N
MW351.45 g/mol
LogP3.46
Rot. Bonds6

About ethyl (E)-3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-enoate

ethyl (E)-3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-enoate (PubChem CID 139095804) has the molecular formula C22H25NO3 and a molecular weight of 351.45 g/mol. Its IUPAC name is ethyl (E)-3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-enoate
PubChem CID139095804
Molecular FormulaC22H25NO3
Molecular Weight351.45 g/mol
Exact Mass351.18
IUPAC Nameethyl (E)-3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/N1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO3/c1-2-26-21(24)15-17-23-16-9-14-20(23)22(25,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,15,17,20,25H,2,9,14,16H2,1H3/b17-15+/t20-/m0/s1
InChIKeyAZIMWNBIGCHQLY-UQCBTIDJSA-N
XLogP3.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl (E)-3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-enoate (CID 139095804) is ethyl (E)-3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-enoate is CCOC(=O)/C=C/N1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E)-3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-enoate?
The InChIKey is AZIMWNBIGCHQLY-UQCBTIDJSA-N. The full InChI is InChI=1S/C22H25NO3/c1-2-26-21(24)15-17-23-16-9-14-20(23)22(25,18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,15,17,20,25H,2,9,14,16H2,1H3/b17-15+/t20-/m0/s1.
What are the key properties of ethyl (E)-3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-enoate?
ethyl (E)-3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-enoate has a molecular weight of 351.45 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]prop-2-enoate is sourced from PubChem (CID 139095804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).