benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

C21H21ClN2O3 — CID 22796574

IUPACbenzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@H](N)[C@H]1Cl
InChIInChI=1S/C21H21ClN2O3/c1-13(2)17(24-19(22)16(23)20(24)25)21(26)27-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,18-19H,23H2,1-2H3/t16-,19+/m1/s1
InChIKeyAZFGHANBCLKWEE-APWZRJJASA-N
MW384.86 g/mol
LogP3.35
Rot. Bonds5

About benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate

benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 22796574) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID22796574
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Namebenzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@H](N)[C@H]1Cl
InChIInChI=1S/C21H21ClN2O3/c1-13(2)17(24-19(22)16(23)20(24)25)21(26)27-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,18-19H,23H2,1-2H3/t16-,19+/m1/s1
InChIKeyAZFGHANBCLKWEE-APWZRJJASA-N
XLogP3.35
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

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
benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate
CID 22788798
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 (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate
CID 70595033
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
1-(1-benzhydryloxy-3-methyl-1-oxobut-2-en-2-yl)-3-[(4-methylbenzoyl)amino]-4-oxoazetidine-2-sulfinic acid
CID 13424498
benzhydryl acetate;hydrazine
CID 122610283
benzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 70592720
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-[2-(3-bromoprop-2-ynoxy)-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 12907519

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate (CID 22796574) is benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is CC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@H](N)[C@H]1Cl.
What is the InChIKey of benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is AZFGHANBCLKWEE-APWZRJJASA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-13(2)17(24-19(22)16(23)20(24)25)21(26)27-18(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,18-19H,23H2,1-2H3/t16-,19+/m1/s1.
What are the key properties of benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate?
benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 384.86 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 22796574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).