benzhydryl (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate

C21H21BrN2O3 — CID 70595033

IUPACbenzhydryl (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate
SMILESC/C(CBr)=C(\C(=O)OC(c1ccccc1)c1ccccc1)N1CC(N)C1=O
InChIInChI=1S/C21H21BrN2O3/c1-14(12-22)18(24-13-17(23)20(24)25)21(26)27-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,19H,12-13,23H2,1H3/b18-14-
InChIKeyXEWBJFMACPANKY-JXAWBTAJSA-N
MW429.31 g/mol
LogP3.16
Rot. Bonds6

About benzhydryl (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate

benzhydryl (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate (PubChem CID 70595033) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is benzhydryl (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzhydryl (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate
PubChem CID70595033
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Namebenzhydryl (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate
SMILESC/C(CBr)=C(\C(=O)OC(c1ccccc1)c1ccccc1)N1CC(N)C1=O
InChIInChI=1S/C21H21BrN2O3/c1-14(12-22)18(24-13-17(23)20(24)25)21(26)27-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,19H,12-13,23H2,1H3/b18-14-
InChIKeyXEWBJFMACPANKY-JXAWBTAJSA-N
XLogP3.16
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.16
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'}

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Related Compounds

benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22796574
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 acetate;hydrazine
CID 122610283
benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate
CID 22788798
benzhydryl 2-bromopentanoate
CID 19603754
benzhydryl 4,4,4-trifluoro-2-methylbut-2-enoate
CID 174740181
benzhydryl (2S)-2-bromopropanoate
CID 124603852
benzhydryl (2R)-2-chloropropanoate
CID 14524946
benzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 70592720
benzhydryl 2,2-dichloroacetate
CID 102144827
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 (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate?
The IUPAC name of benzhydryl (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate (CID 70595033) is benzhydryl (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate.
What is the SMILES notation for benzhydryl (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate?
The canonical SMILES for benzhydryl (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate is C/C(CBr)=C(\C(=O)OC(c1ccccc1)c1ccccc1)N1CC(N)C1=O.
What is the InChIKey of benzhydryl (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate?
The InChIKey is XEWBJFMACPANKY-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-14(12-22)18(24-13-17(23)20(24)25)21(26)27-19(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17,19H,12-13,23H2,1H3/b18-14-.
What are the key properties of benzhydryl (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate?
benzhydryl (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate has a molecular weight of 429.31 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (Z)-2-(3-amino-2-oxoazetidin-1-yl)-4-bromo-3-methylbut-2-enoate is sourced from PubChem (CID 70595033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).