methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate

C20H20N2O3 — CID 70577054

IUPACmethyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate
SMILESCOC(=O)C=C(C)N[C@H]1C(=O)N(c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C20H20N2O3/c1-14(13-17(23)25-2)21-18-19(15-9-5-3-6-10-15)22(20(18)24)16-11-7-4-8-12-16/h3-13,18-19,21H,1-2H3/t18-,19+/m1/s1
InChIKeyDQOWRLULCFZIOA-MOPGFXCFSA-N
MW336.39 g/mol
LogP2.81
Rot. Bonds5

About methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate

methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate (PubChem CID 70577054) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate
PubChem CID70577054
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Namemethyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate
SMILESCOC(=O)C=C(C)N[C@H]1C(=O)N(c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C20H20N2O3/c1-14(13-17(23)25-2)21-18-19(15-9-5-3-6-10-15)22(20(18)24)16-11-7-4-8-12-16/h3-13,18-19,21H,1-2H3/t18-,19+/m1/s1
InChIKeyDQOWRLULCFZIOA-MOPGFXCFSA-N
XLogP2.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.81
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 methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate?
The IUPAC name of methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate (CID 70577054) is methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate.
What is the SMILES notation for methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate?
The canonical SMILES for methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate is COC(=O)C=C(C)N[C@H]1C(=O)N(c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate?
The InChIKey is DQOWRLULCFZIOA-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-14(13-17(23)25-2)21-18-19(15-9-5-3-6-10-15)22(20(18)24)16-11-7-4-8-12-16/h3-13,18-19,21H,1-2H3/t18-,19+/m1/s1.
What are the key properties of methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate?
methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate has a molecular weight of 336.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3R,4S)-2-oxo-1,4-diphenylazetidin-3-yl]amino]but-2-enoate is sourced from PubChem (CID 70577054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).