methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

C19H21ClN2O8 — CID 154478302

IUPACmethyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OC)N1C(=O)[C@H]([C@@H](C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)C1Cl
InChIInChI=1S/C19H21ClN2O8/c1-10(2)15(18(24)28-4)21-16(20)14(17(21)23)11(3)30-19(25)29-9-12-5-7-13(8-6-12)22(26)27/h5-8,11,14-16H,1,9H2,2-4H3/t11-,14-,15?,16?/m1/s1
InChIKeyXZZAKUVQTMYWDZ-GJQQOJJOSA-N
MW440.84 g/mol
LogP2.78
Rot. Bonds8

About methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 154478302) has the molecular formula C19H21ClN2O8 and a molecular weight of 440.84 g/mol. Its IUPAC name is methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

Compound Namemethyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
PubChem CID154478302
Molecular FormulaC19H21ClN2O8
Molecular Weight440.84 g/mol
Exact Mass440.10
IUPAC Namemethyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OC)N1C(=O)[C@H]([C@@H](C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)C1Cl
InChIInChI=1S/C19H21ClN2O8/c1-10(2)15(18(24)28-4)21-16(20)14(17(21)23)11(3)30-19(25)29-9-12-5-7-13(8-6-12)22(26)27/h5-8,11,14-16H,1,9H2,2-4H3/t11-,14-,15?,16?/m1/s1
InChIKeyXZZAKUVQTMYWDZ-GJQQOJJOSA-N
XLogP2.78
TPSA125.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.84
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-nitrophenyl)methyl 3-[[(2R,3S)-1-(3-methylbutan-2-yl)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl]methyl]but-3-enoate
CID 88725088
(4-nitrophenyl)methyl 4,4-dimethyl-2-[(2R,3S)-2-methylsulfanyl-3-[(1S)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-oxopentanoate
CID 11410979
methyl 2-[(2R,3S)-2-(4-methoxy-2-methylidene-4-oxobutyl)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 56605580
methyl 3-methyl-2-[2-[2-methylidene-4-[(4-nitrophenyl)methoxy]-4-oxobutyl]-3-[(1S)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]but-2-enoate
CID 57090914
(4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate
CID 57017486
(5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154413793
(4-nitrophenyl)methyl 2-(3-acetamido-2-iodo-4-oxoazetidin-1-yl)-3-methylbut-3-enoate;6-oxabicyclo[3.1.1]hepta-1(7),2,4-triene
CID 20512650
[(1S)-1-[(2R,3S)-2-(2-hydroxyethyl)-4-oxoazetidin-3-yl]ethyl] (4-nitrophenyl)methyl carbonate
CID 56606203
1-[1-[1,3-bis(4-methoxyphenyl)propan-2-yl]-2-[1-[(4-methoxyphenyl)methoxy]-2-oxoethyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate
CID 88721958
(4-nitrophenyl)methyl 3-methyl-2-[(3S,4R)-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-(2-oxo-2-phenylsulfanylethyl)azetidin-1-yl]but-2-enoate
CID 86753536
(4-nitrophenyl)methyl 2-[(2R)-2-acetylsulfanyl-3,3-dibromo-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 54149905
methyl 2,3-dichloro-4-[(2R,3R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxoethyl]-4-oxo-3-[(1R)-1-phenylmethoxycarbonyloxyethyl]azetidin-2-yl]but-2-enoate
CID 57260354

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The IUPAC name of methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (CID 154478302) is methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.
What is the SMILES notation for methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The canonical SMILES for methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OC)N1C(=O)[C@H]([C@@H](C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)C1Cl.
What is the InChIKey of methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The InChIKey is XZZAKUVQTMYWDZ-GJQQOJJOSA-N. The full InChI is InChI=1S/C19H21ClN2O8/c1-10(2)15(18(24)28-4)21-16(20)14(17(21)23)11(3)30-19(25)29-9-12-5-7-13(8-6-12)22(26)27/h5-8,11,14-16H,1,9H2,2-4H3/t11-,14-,15?,16?/m1/s1.
What are the key properties of methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 440.84 g/mol, XLogP of 2.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 154478302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).