methyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate

C16H19NO4 — CID 70427661

IUPACmethyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate
SMILESCOC(=O)C=CC1C(CCO)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-21-15(19)8-7-14-13(9-10-18)16(20)17(14)11-12-5-3-2-4-6-12/h2-8,13-14,18H,9-11H2,1H3
InChIKeySSBZTACHGBUNQO-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.13
Rot. Bonds6

About methyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate

methyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate (PubChem CID 70427661) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is methyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate
PubChem CID70427661
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namemethyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate
SMILESCOC(=O)C=CC1C(CCO)C(=O)N1Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-21-15(19)8-7-14-13(9-10-18)16(20)17(14)11-12-5-3-2-4-6-12/h2-8,13-14,18H,9-11H2,1H3
InChIKeySSBZTACHGBUNQO-UHFFFAOYSA-N
XLogP1.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.13
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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Related Compounds

ethyl (E)-3-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]prop-2-enoate
CID 10948526
benzyl (2S,3S)-2-[(E)-3-methoxy-3-oxoprop-1-enyl]-3-methylaziridine-1-carboxylate
CID 102484180
methyl 3-(1-benzyl-2-oxo-4-phenylazetidin-3-yl)propanoate
CID 23572772
(2R,3R)-1-benzyl-3-methoxy-4-oxoazetidine-2-carbaldehyde
CID 102475889
4-O-[(3S)-1-benzyl-2,5-dioxopyrrolidin-3-yl] 1-O-methyl (E)-but-2-enedioate
CID 122482294
methyl (Z)-3-[1-[(2,4-dimethoxyphenyl)methyl]-4-oxo-3-(phenylmethoxycarbonylamino)azetidin-2-yl]prop-2-enoate
CID 70343710
methyl (3R,4S)-1-benzyl-2-oxo-4-phenylazetidine-3-carboxylate
CID 10469773
methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate
CID 15432229
methyl (E)-3-[(2S,6R)-3-benzyl-2,6-dimethyl-2,6-dihydro-1,3-oxazin-5-yl]prop-2-enoate
CID 10589369
methyl 1-benzyl-6-oxopiperidine-2-carboxylate
CID 23525582
methyl (1R,4S,5S,7R)-3-benzyl-4-(hydroxymethyl)-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxylate
CID 11098837
(3R,4S)-1-benzyl-4-(hydroxymethyl)-3-phenylazetidin-2-one
CID 23243964

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate?
The IUPAC name of methyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate (CID 70427661) is methyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate?
The canonical SMILES for methyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate is COC(=O)C=CC1C(CCO)C(=O)N1Cc1ccccc1.
What is the InChIKey of methyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate?
The InChIKey is SSBZTACHGBUNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-21-15(19)8-7-14-13(9-10-18)16(20)17(14)11-12-5-3-2-4-6-12/h2-8,13-14,18H,9-11H2,1H3.
What are the key properties of methyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate?
methyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate has a molecular weight of 289.33 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-benzyl-3-(2-hydroxyethyl)-4-oxoazetidin-2-yl]prop-2-enoate is sourced from PubChem (CID 70427661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).