benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate

C24H22Cl4N2O5 — CID 22788798

IUPACbenzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@H](NC(=O)OCC(Cl)(Cl)Cl)C1Cl
InChIInChI=1S/C24H22Cl4N2O5/c1-14(2)18(30-20(25)17(21(30)31)29-23(33)34-13-24(26,27)28)22(32)35-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17,19-20H,13H2,1-2H3,(H,29,33)/t17-,20?/m1/s1
InChIKeyXUVKAPRJPWDRLW-DIAVIDTQSA-N
MW560.26 g/mol
LogP5.49
Rot. Bonds7

About benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate

benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 22788798) has the molecular formula C24H22Cl4N2O5 and a molecular weight of 560.26 g/mol. Its IUPAC name is benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate
PubChem CID22788798
Molecular FormulaC24H22Cl4N2O5
Molecular Weight560.26 g/mol
Exact Mass558.03
IUPAC Namebenzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@H](NC(=O)OCC(Cl)(Cl)Cl)C1Cl
InChIInChI=1S/C24H22Cl4N2O5/c1-14(2)18(30-20(25)17(21(30)31)29-23(33)34-13-24(26,27)28)22(32)35-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17,19-20H,13H2,1-2H3,(H,29,33)/t17-,20?/m1/s1
InChIKeyXUVKAPRJPWDRLW-DIAVIDTQSA-N
XLogP5.49
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.26
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-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

2-[(2R,3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoic acid
CID 57081642
benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22796574
benzhydryl 2-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 12907519
benzhydryl 3-methyl-2-[2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate
CID 12907505
benzhydryl 3-methyl-2-[(3R,4S)-2-oxo-3-[(2-phenylacetyl)amino]-4-prop-2-ynoxyazetidin-1-yl]but-2-enoate
CID 88677106
benzhydryl 2-[(2S,3R)-2-(2,2-diethoxypropoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 70564497
benzhydryl 2-[(2R,3R)-3-benzamido-2-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 14659823
benzhydryl 2-[(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22807044
benzhydryl 2-(3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl)-3-methylbut-2-enoate
CID 20544889
1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid
CID 13424498
benzhydryl 3-methyl-2-[(1R,5S)-7-oxo-3-phenyl-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]but-2-enoate
CID 13276947
benzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 70592720

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate (CID 22788798) is benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate is CC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@H](NC(=O)OCC(Cl)(Cl)Cl)C1Cl.
What is the InChIKey of benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is XUVKAPRJPWDRLW-DIAVIDTQSA-N. The full InChI is InChI=1S/C24H22Cl4N2O5/c1-14(2)18(30-20(25)17(21(30)31)29-23(33)34-13-24(26,27)28)22(32)35-19(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17,19-20H,13H2,1-2H3,(H,29,33)/t17-,20?/m1/s1.
What are the key properties of benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate?
benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 560.26 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 22788798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).