(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

C30H35N3O10 — CID 88725088

IUPAC(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
SMILESC=C(CC(=O)OCc1ccc([N+](=O)[O-])cc1)C[C@@H]1[C@@H]([C@@H](C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)C(=O)N1C(C)C(C)C
InChIInChI=1S/C30H35N3O10/c1-18(2)20(4)31-26(14-19(3)15-27(34)41-16-22-6-10-24(11-7-22)32(37)38)28(29(31)35)21(5)43-30(36)42-17-23-8-12-25(13-9-23)33(39)40/h6-13,18,20-21,26,28H,3,14-17H2,1-2,4-5H3/t20?,21-,26-,28-/m1/s1
InChIKeyKBOVDKUDUBWZOG-SZWICWSRSA-N
MW597.62 g/mol
LogP5.50
Rot. Bonds14

About (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

(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 (PubChem CID 88725088) has the molecular formula C30H35N3O10 and a molecular weight of 597.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88725088
Molecular FormulaC30H35N3O10
Molecular Weight597.62 g/mol
Exact Mass597.23
IUPAC Name(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
SMILESC=C(CC(=O)OCc1ccc([N+](=O)[O-])cc1)C[C@@H]1[C@@H]([C@@H](C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)C(=O)N1C(C)C(C)C
InChIInChI=1S/C30H35N3O10/c1-18(2)20(4)31-26(14-19(3)15-27(34)41-16-22-6-10-24(11-7-22)32(37)38)28(29(31)35)21(5)43-30(36)42-17-23-8-12-25(13-9-23)33(39)40/h6-13,18,20-21,26,28H,3,14-17H2,1-2,4-5H3/t20?,21-,26-,28-/m1/s1
InChIKeyKBOVDKUDUBWZOG-SZWICWSRSA-N
XLogP5.50
TPSA168.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.62
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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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
methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 154478302
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
(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
(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 4,4-dimethyl-2-[(2R,3S)-2-methylsulfanyl-3-[(1S)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-oxopentanoate
CID 11410979
(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-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
(4-nitrophenyl)methyl 2-hydroxy-2-[(2R,3R)-2-[2-[(3S)-1-[C-methyl-N-[(4-nitrophenyl)methoxycarbonyl]carbonimidoyl]pyrrolidin-3-yl]sulfanyl-2-oxoethyl]-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]acetate
CID 86753542
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(CC(=O)OCc1ccc([N+](=O)[O-])cc1)C[C@@H]1[C@@H]([C@@H](C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)C(=O)N1C(C)C(C)C.
What is the InChIKey of (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?
The InChIKey is KBOVDKUDUBWZOG-SZWICWSRSA-N. The full InChI is InChI=1S/C30H35N3O10/c1-18(2)20(4)31-26(14-19(3)15-27(34)41-16-22-6-10-24(11-7-22)32(37)38)28(29(31)35)21(5)43-30(36)42-17-23-8-12-25(13-9-23)33(39)40/h6-13,18,20-21,26,28H,3,14-17H2,1-2,4-5H3/t20?,21-,26-,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 597.62 g/mol, XLogP of 5.50, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88725088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).