benzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate

C19H22ClNO5 — CID 10571794

IUPACbenzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate
SMILESCO[C@@H]1CCC[C@H]([C@@H]2CC(=O)N2C(Cl)C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C19H22ClNO5/c1-25-15-9-5-8-13(17(15)23)14-10-16(22)21(14)18(20)19(24)26-11-12-6-3-2-4-7-12/h2-4,6-7,13-15,18H,5,8-11H2,1H3/t13-,14+,15-,18?/m1/s1
InChIKeyZWTFOALXTHHDED-CJPRYEIISA-N
MW379.84 g/mol
LogP2.28
Rot. Bonds6

About benzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate

benzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate (PubChem CID 10571794) has the molecular formula C19H22ClNO5 and a molecular weight of 379.84 g/mol. Its IUPAC name is benzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate
PubChem CID10571794
Molecular FormulaC19H22ClNO5
Molecular Weight379.84 g/mol
Exact Mass379.12
IUPAC Namebenzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate
SMILESCO[C@@H]1CCC[C@H]([C@@H]2CC(=O)N2C(Cl)C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C19H22ClNO5/c1-25-15-9-5-8-13(17(15)23)14-10-16(22)21(14)18(20)19(24)26-11-12-6-3-2-4-7-12/h2-4,6-7,13-15,18H,5,8-11H2,1H3/t13-,14+,15-,18?/m1/s1
InChIKeyZWTFOALXTHHDED-CJPRYEIISA-N
XLogP2.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze benzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate with MolForge

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Related Compounds

benzyl (5R,8aS,8bS)-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10758580
benzyl 2-chloro-2-(2-oxoazetidin-1-yl)acetate
CID 19993931
benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10894009
benzyl 2-(9-azabicyclo[3.3.1]nonan-9-yl)propanoate
CID 174258999
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (2S,3aS,6aR)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-oxo-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrole-1-carboxylate
CID 162782558
benzyl 2-[2-(acetyloxymethyl)-4-oxo-3-propan-2-ylazetidin-1-yl]-2-chloroacetate
CID 19993914
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate
CID 106484360
benzyl (2S,3R)-2-[2-oxo-4-(2-oxopiperidin-4-yl)azetidin-1-yl]-3-phenylmethoxybutanoate
CID 134241508

Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate?
The IUPAC name of benzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate (CID 10571794) is benzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate.
What is the SMILES notation for benzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate?
The canonical SMILES for benzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate is CO[C@@H]1CCC[C@H]([C@@H]2CC(=O)N2C(Cl)C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of benzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate?
The InChIKey is ZWTFOALXTHHDED-CJPRYEIISA-N. The full InChI is InChI=1S/C19H22ClNO5/c1-25-15-9-5-8-13(17(15)23)14-10-16(22)21(14)18(20)19(24)26-11-12-6-3-2-4-7-12/h2-4,6-7,13-15,18H,5,8-11H2,1H3/t13-,14+,15-,18?/m1/s1.
What are the key properties of benzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate?
benzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate has a molecular weight of 379.84 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-2-[(2S)-2-[(1R,3R)-3-methoxy-2-oxocyclohexyl]-4-oxoazetidin-1-yl]acetate is sourced from PubChem (CID 10571794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).