benzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate

C29H29ClN2O4 — CID 70592720

IUPACbenzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1CC(NC(=O)COc2ccccc2)C1Cl
InChIInChI=1S/C29H29ClN2O4/c1-20(2)26(29(34)36-27(21-12-6-3-7-13-21)22-14-8-4-9-15-22)32-18-24(28(32)30)31-25(33)19-35-23-16-10-5-11-17-23/h3-17,24,27-28H,18-19H2,1-2H3,(H,31,33)
InChIKeyJNHOHWAYXYPPNH-UHFFFAOYSA-N
MW505.01 g/mol
LogP5.06
Rot. Bonds9

About benzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate

benzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 70592720) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is benzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namebenzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
PubChem CID70592720
Molecular FormulaC29H29ClN2O4
Molecular Weight505.01 g/mol
Exact Mass504.18
IUPAC Namebenzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
SMILESCC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1CC(NC(=O)COc2ccccc2)C1Cl
InChIInChI=1S/C29H29ClN2O4/c1-20(2)26(29(34)36-27(21-12-6-3-7-13-21)22-14-8-4-9-15-22)32-18-24(28(32)30)31-25(33)19-35-23-16-10-5-11-17-23/h3-17,24,27-28H,18-19H2,1-2H3,(H,31,33)
InChIKeyJNHOHWAYXYPPNH-UHFFFAOYSA-N
XLogP5.06
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 55.06
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'}

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-phenoxyacetamide
CID 5092006
benzhydryl 2-[(2R,3S)-3-amino-2-chloro-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22796574
N-(4-methylpyrrolidin-3-yl)-2-phenoxyacetamide
CID 104826135
benzhydryl 2-[(3S)-2-chloro-4-oxo-3-(2,2,2-trichloroethoxycarbonylamino)azetidin-1-yl]-3-methylbut-2-enoate
CID 22788798
benzhydryl (E)-3-methoxy-2-[2-(2-methoxyphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 70559729
4-hydroxy-3-[(2-phenoxyacetyl)amino]piperidine-1-carboxylic acid
CID 123895994
benzhydryl (6R)-3-ethyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14608925
benzhydryl 2-[2-(1,3-benzoxazol-2-yldisulfanyl)-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-hydroxybut-2-enoate
CID 173435680
benzhydryl (5S,6S)-3,3-dimethyl-7-oxo-6-[(2-phenoxyacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 57292361
benzhydryl 3-fluorosulfonyloxy-2-[2-(4-methylphenyl)sulfonylsulfanyl-4-oxo-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]but-2-enoate
CID 57200063
N-[(1R,2R,3R)-2,3-dihydroxycyclohexyl]-2-phenoxyacetamide
CID 110164138
benzhydryl (6R)-8-oxo-4-[(2-phenoxyacetyl)amino]-3-propan-2-yl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154422763

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of benzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate (CID 70592720) is benzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for benzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for benzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate is CC(C)=C(C(=O)OC(c1ccccc1)c1ccccc1)N1CC(NC(=O)COc2ccccc2)C1Cl.
What is the InChIKey of benzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is JNHOHWAYXYPPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-20(2)26(29(34)36-27(21-12-6-3-7-13-21)22-14-8-4-9-15-22)32-18-24(28(32)30)31-25(33)19-35-23-16-10-5-11-17-23/h3-17,24,27-28H,18-19H2,1-2H3,(H,31,33).
What are the key properties of benzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate?
benzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 505.01 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[2-chloro-3-[(2-phenoxyacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 70592720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).