(4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate

C16H17ClN2O6 — CID 70611156

IUPAC(4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
SMILESCC/C(OC)=C(/C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)CC1Cl
InChIInChI=1S/C16H17ClN2O6/c1-3-12(24-2)15(18-13(17)8-14(18)20)16(21)25-9-10-4-6-11(7-5-10)19(22)23/h4-7,13H,3,8-9H2,1-2H3/b15-12+
InChIKeyFQQZKFWZICSQPO-NTCAYCPXSA-N
MW368.77 g/mol
LogP2.70
Rot. Bonds7

About (4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate

(4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate (PubChem CID 70611156) has the molecular formula C16H17ClN2O6 and a molecular weight of 368.77 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
PubChem CID70611156
Molecular FormulaC16H17ClN2O6
Molecular Weight368.77 g/mol
Exact Mass368.08
IUPAC Name(4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
SMILESCC/C(OC)=C(/C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)CC1Cl
InChIInChI=1S/C16H17ClN2O6/c1-3-12(24-2)15(18-13(17)8-14(18)20)16(21)25-9-10-4-6-11(7-5-10)19(22)23/h4-7,13H,3,8-9H2,1-2H3/b15-12+
InChIKeyFQQZKFWZICSQPO-NTCAYCPXSA-N
XLogP2.70
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-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

(4-nitrophenyl)methyl (E)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate
CID 70611304
(4-nitrophenyl)methyl 3-chloro-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)pent-2-enoate
CID 88807625
(4-nitrophenyl)methyl (E)-2-(2-butylsulfanyl-4-oxoazetidin-1-yl)-3-(trifluoromethylsulfonyloxy)pent-2-enoate
CID 88798127
triethyl-[1-[(E)-3-hydroxy-5-methylsulfanyl-1-[(4-nitrophenyl)methoxy]-1-oxopent-2-en-2-yl]-4-oxoazetidin-2-yl]azanium
CID 54721364
(4-nitrophenyl)methyl 3-(2-ethoxyethylsulfanyl)-2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-4-oxopent-2-enoate
CID 70417023
(4-nitrophenyl)methyl 4-ethyl-3-methyl-8-oxo-5-thia-1,4-diazabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13316694
methyl 4-[(2R)-1-[2-[(4-nitrophenyl)methoxy]-2-oxo-1-(triphenyl-λ5-phosphanylidene)ethyl]-4-oxoazetidin-2-yl]sulfanyl-4-oxobutanoate
CID 88696791
(4-nitrophenyl)methyl 3-ethylsulfinyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 20526341
(4-nitrophenyl)methyl 2-(2-ethylsulfanyl-4-oxoazetidin-1-yl)-2-hydroxyacetate
CID 14050377
(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1096995
(4-nitrophenyl)methyl (2R,5S)-3,7-dioxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 23740812
(4-nitrophenyl)methyl (E)-2-[(2R)-2-(1,3-benzothiazol-4-yldisulfanyl)-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
CID 88786464

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate?
The IUPAC name of (4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate (CID 70611156) is (4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate.
What is the SMILES notation for (4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate?
The canonical SMILES for (4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate is CC/C(OC)=C(/C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)CC1Cl.
What is the InChIKey of (4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate?
The InChIKey is FQQZKFWZICSQPO-NTCAYCPXSA-N. The full InChI is InChI=1S/C16H17ClN2O6/c1-3-12(24-2)15(18-13(17)8-14(18)20)16(21)25-9-10-4-6-11(7-5-10)19(22)23/h4-7,13H,3,8-9H2,1-2H3/b15-12+.
What are the key properties of (4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate?
(4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate has a molecular weight of 368.77 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (E)-2-(2-chloro-4-oxoazetidin-1-yl)-3-methoxypent-2-enoate is sourced from PubChem (CID 70611156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).