tert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate

C19H21ClN2O7 — CID 168843653

IUPACtert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate
SMILESCOC(=O)c1cc(OCC#CC2CN(C(=O)OC(C)(C)C)C2)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21ClN2O7/c1-19(2,3)29-18(24)21-10-12(11-21)6-5-7-28-15-9-13(17(23)27-4)8-14(16(15)20)22(25)26/h8-9,12H,7,10-11H2,1-4H3
InChIKeySUZVLIAXGSIAJL-UHFFFAOYSA-N
MW424.84 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate

tert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate (PubChem CID 168843653) has the molecular formula C19H21ClN2O7 and a molecular weight of 424.84 g/mol. Its IUPAC name is tert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate
PubChem CID168843653
Molecular FormulaC19H21ClN2O7
Molecular Weight424.84 g/mol
Exact Mass424.10
IUPAC Nametert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate
SMILESCOC(=O)c1cc(OCC#CC2CN(C(=O)OC(C)(C)C)C2)c(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C19H21ClN2O7/c1-19(2,3)29-18(24)21-10-12(11-21)6-5-7-28-15-9-13(17(23)27-4)8-14(16(15)20)22(25)26/h8-9,12H,7,10-11H2,1-4H3
InChIKeySUZVLIAXGSIAJL-UHFFFAOYSA-N
XLogP3.28
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.84
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium
CID 164588044
methyl 4-chloro-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]butoxy]-5-nitrobenzoate
CID 154638927
tert-butyl 4-(4-methoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 66598073
methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
CID 159789127
ethyl 4-chloro-3-[(2S)-3-[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenoxy]-2-hydroxypropoxy]-5-nitrobenzoate
CID 155588880
ethane;methyl 3-(4-aminohept-6-enoxy)-4-chloro-5-nitrobenzoate
CID 153387174
tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate
CID 178092530
tert-butyl (1S,5R)-6-(2-methoxy-5-methoxycarbonyl-4-nitroanilino)-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 156656670
tert-butyl 3-[2-[2-(5-carbamoyl-2-chloro-3-nitrophenoxy)ethoxy]ethoxy]propanoate
CID 151891872
tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
CID 158998230
methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444
methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate (CID 168843653) is tert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate is COC(=O)c1cc(OCC#CC2CN(C(=O)OC(C)(C)C)C2)c(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate?
The InChIKey is SUZVLIAXGSIAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O7/c1-19(2,3)29-18(24)21-10-12(11-21)6-5-7-28-15-9-13(17(23)27-4)8-14(16(15)20)22(25)26/h8-9,12H,7,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate?
tert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate has a molecular weight of 424.84 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate is sourced from PubChem (CID 168843653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).