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

C27H26Cl2N2O10 — CID 57260354

IUPACmethyl 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
SMILESCOC(=O)C(Cl)=C(Cl)C[C@@H]1[C@H]([C@@H](C)OC(=O)OCc2ccccc2)C(=O)N1CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H26Cl2N2O10/c1-16(41-27(35)40-15-17-6-4-3-5-7-17)23-21(12-20(28)24(29)26(34)38-2)30(25(23)33)13-22(32)39-14-18-8-10-19(11-9-18)31(36)37/h3-11,16,21,23H,12-15H2,1-2H3/t16-,21-,23+/m1/s1
InChIKeyUGSJEZWKMOXVPO-VZPUWSDOSA-N
MW609.42 g/mol
LogP4.46
Rot. Bonds12

About 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

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 (PubChem CID 57260354) has the molecular formula C27H26Cl2N2O10 and a molecular weight of 609.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID57260354
Molecular FormulaC27H26Cl2N2O10
Molecular Weight609.42 g/mol
Exact Mass608.10
IUPAC Namemethyl 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
SMILESCOC(=O)C(Cl)=C(Cl)C[C@@H]1[C@H]([C@@H](C)OC(=O)OCc2ccccc2)C(=O)N1CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C27H26Cl2N2O10/c1-16(41-27(35)40-15-17-6-4-3-5-7-17)23-21(12-20(28)24(29)26(34)38-2)30(25(23)33)13-22(32)39-14-18-8-10-19(11-9-18)31(36)37/h3-11,16,21,23H,12-15H2,1-2H3/t16-,21-,23+/m1/s1
InChIKeyUGSJEZWKMOXVPO-VZPUWSDOSA-N
XLogP4.46
TPSA151.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
(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 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
benzyl (1S,5R,8aS,8bR)-5-methoxy-1-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10578592
methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 154478302
(4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88643873
benzyl (6R,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70506763
benzyl (6S,7S)-3-hydroxy-7-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4,8-dioxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70507877
(2-nitrophenyl)methyl [[2-(2-chloro-2-oxoethyl)-3-[(1S)-1-[(2-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]methyl-triphenyl-λ5-phosphanyl]formate
CID 88514802
(4-nitrophenyl)methyl 2-[(2R,3S)-2-[1-[2-[(4-nitrophenyl)methoxycarbonylamino]ethylsulfanyl]-2-oxopropyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 57199795
(4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 151037664

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(Cl)=C(Cl)C[C@@H]1[C@H]([C@@H](C)OC(=O)OCc2ccccc2)C(=O)N1CC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 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?
The InChIKey is UGSJEZWKMOXVPO-VZPUWSDOSA-N. The full InChI is InChI=1S/C27H26Cl2N2O10/c1-16(41-27(35)40-15-17-6-4-3-5-7-17)23-21(12-20(28)24(29)26(34)38-2)30(25(23)33)13-22(32)39-14-18-8-10-19(11-9-18)31(36)37/h3-11,16,21,23H,12-15H2,1-2H3/t16-,21-,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 609.42 g/mol, XLogP of 4.46, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57260354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).