benzyl 2-[(E)-but-2-enyl]-4-phenylmethoxypyrrolidine-2-carboxylate

C23H27NO3 — CID 139425830

IUPACbenzyl 2-[(E)-but-2-enyl]-4-phenylmethoxypyrrolidine-2-carboxylate
SMILESC/C=C/CC1(C(=O)OCc2ccccc2)CC(OCc2ccccc2)CN1
InChIInChI=1S/C23H27NO3/c1-2-3-14-23(22(25)27-18-20-12-8-5-9-13-20)15-21(16-24-23)26-17-19-10-6-4-7-11-19/h2-13,21,24H,14-18H2,1H3/b3-2+
InChIKeyQIEVVAONIAINPG-NSCUHMNNSA-N
MW365.47 g/mol
LogP4.01
Rot. Bonds8

About benzyl 2-[(E)-but-2-enyl]-4-phenylmethoxypyrrolidine-2-carboxylate

benzyl 2-[(E)-but-2-enyl]-4-phenylmethoxypyrrolidine-2-carboxylate (PubChem CID 139425830) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is benzyl 2-[(E)-but-2-enyl]-4-phenylmethoxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(E)-but-2-enyl]-4-phenylmethoxypyrrolidine-2-carboxylate
PubChem CID139425830
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Namebenzyl 2-[(E)-but-2-enyl]-4-phenylmethoxypyrrolidine-2-carboxylate
SMILESC/C=C/CC1(C(=O)OCc2ccccc2)CC(OCc2ccccc2)CN1
InChIInChI=1S/C23H27NO3/c1-2-3-14-23(22(25)27-18-20-12-8-5-9-13-20)15-21(16-24-23)26-17-19-10-6-4-7-11-19/h2-13,21,24H,14-18H2,1H3/b3-2+
InChIKeyQIEVVAONIAINPG-NSCUHMNNSA-N
XLogP4.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(E)-but-2-enyl]-4-phenylmethoxypyrrolidine-2-carboxylate?
The IUPAC name of benzyl 2-[(E)-but-2-enyl]-4-phenylmethoxypyrrolidine-2-carboxylate (CID 139425830) is benzyl 2-[(E)-but-2-enyl]-4-phenylmethoxypyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 2-[(E)-but-2-enyl]-4-phenylmethoxypyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 2-[(E)-but-2-enyl]-4-phenylmethoxypyrrolidine-2-carboxylate is C/C=C/CC1(C(=O)OCc2ccccc2)CC(OCc2ccccc2)CN1.
What is the InChIKey of benzyl 2-[(E)-but-2-enyl]-4-phenylmethoxypyrrolidine-2-carboxylate?
The InChIKey is QIEVVAONIAINPG-NSCUHMNNSA-N. The full InChI is InChI=1S/C23H27NO3/c1-2-3-14-23(22(25)27-18-20-12-8-5-9-13-20)15-21(16-24-23)26-17-19-10-6-4-7-11-19/h2-13,21,24H,14-18H2,1H3/b3-2+.
What are the key properties of benzyl 2-[(E)-but-2-enyl]-4-phenylmethoxypyrrolidine-2-carboxylate?
benzyl 2-[(E)-but-2-enyl]-4-phenylmethoxypyrrolidine-2-carboxylate has a molecular weight of 365.47 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(E)-but-2-enyl]-4-phenylmethoxypyrrolidine-2-carboxylate is sourced from PubChem (CID 139425830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).