(4-nitrophenyl) (2R)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate

C21H19ClN2O6S — CID 134925468

IUPAC(4-nitrophenyl) (2R)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate
SMILESCC[C@H]1C(=O)N([C@@](Cl)(C(C)=O)C(=O)Oc2ccc([N+](=O)[O-])cc2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C21H19ClN2O6S/c1-3-17-18(26)23(19(17)31-16-7-5-4-6-8-16)21(22,13(2)25)20(27)30-15-11-9-14(10-12-15)24(28)29/h4-12,17,19H,3H2,1-2H3/t17-,19+,21-/m0/s1
InChIKeyCWDOGWYYQMFCSM-DSKINZAPSA-N
MW462.91 g/mol
LogP4.01
Rot. Bonds8

About (4-nitrophenyl) (2R)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate

(4-nitrophenyl) (2R)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate (PubChem CID 134925468) has the molecular formula C21H19ClN2O6S and a molecular weight of 462.91 g/mol. Its IUPAC name is (4-nitrophenyl) (2R)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate.

Molecular Properties

Compound Name(4-nitrophenyl) (2R)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate
PubChem CID134925468
Molecular FormulaC21H19ClN2O6S
Molecular Weight462.91 g/mol
Exact Mass462.07
IUPAC Name(4-nitrophenyl) (2R)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate
SMILESCC[C@H]1C(=O)N([C@@](Cl)(C(C)=O)C(=O)Oc2ccc([N+](=O)[O-])cc2)[C@@H]1Sc1ccccc1
InChIInChI=1S/C21H19ClN2O6S/c1-3-17-18(26)23(19(17)31-16-7-5-4-6-8-16)21(22,13(2)25)20(27)30-15-11-9-14(10-12-15)24(28)29/h4-12,17,19H,3H2,1-2H3/t17-,19+,21-/m0/s1
InChIKeyCWDOGWYYQMFCSM-DSKINZAPSA-N
XLogP4.01
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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'}

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Related Compounds

methyl (2S)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate
CID 134924015
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CID 579779
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(4-nitrophenyl) N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]carbamate
CID 176617191
(4-nitrophenyl) N-hydroxy-N-methylcarbamate
CID 23248303
(4-nitrophenyl) N-(2-methyl-1-phenylpropan-2-yl)carbamate
CID 59365414
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
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CID 169049067

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (2R)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate?
The IUPAC name of (4-nitrophenyl) (2R)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate (CID 134925468) is (4-nitrophenyl) (2R)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate.
What is the SMILES notation for (4-nitrophenyl) (2R)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate?
The canonical SMILES for (4-nitrophenyl) (2R)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate is CC[C@H]1C(=O)N([C@@](Cl)(C(C)=O)C(=O)Oc2ccc([N+](=O)[O-])cc2)[C@@H]1Sc1ccccc1.
What is the InChIKey of (4-nitrophenyl) (2R)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate?
The InChIKey is CWDOGWYYQMFCSM-DSKINZAPSA-N. The full InChI is InChI=1S/C21H19ClN2O6S/c1-3-17-18(26)23(19(17)31-16-7-5-4-6-8-16)21(22,13(2)25)20(27)30-15-11-9-14(10-12-15)24(28)29/h4-12,17,19H,3H2,1-2H3/t17-,19+,21-/m0/s1.
What are the key properties of (4-nitrophenyl) (2R)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate?
(4-nitrophenyl) (2R)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate has a molecular weight of 462.91 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (2R)-2-chloro-2-[(3S,4R)-3-ethyl-2-oxo-4-phenylsulfanylazetidin-1-yl]-3-oxobutanoate is sourced from PubChem (CID 134925468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).