[4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium

C17H23ClN3O6+ — CID 164588044

IUPAC[4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium
SMILESCC(C)(C)OC(=O)N1CC(CCOc2cc(C([NH3+])=O)cc([N+](=O)[O-])c2Cl)C1
InChIInChI=1S/C17H22ClN3O6/c1-17(2,3)27-16(23)20-8-10(9-20)4-5-26-13-7-11(15(19)22)6-12(14(13)18)21(24)25/h6-7,10H,4-5,8-9H2,1-3H3,(H2,19,22)/p+1
InChIKeyGOSAACBPNKPQOH-UHFFFAOYSA-O
MW400.84 g/mol
LogP2.27
Rot. Bonds6

About [4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium

[4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium (PubChem CID 164588044) has the molecular formula C17H23ClN3O6+ and a molecular weight of 400.84 g/mol. Its IUPAC name is [4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium.

Molecular Properties

Compound Name[4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium
PubChem CID164588044
Molecular FormulaC17H23ClN3O6+
Molecular Weight400.84 g/mol
Exact Mass400.13
IUPAC Name[4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium
SMILESCC(C)(C)OC(=O)N1CC(CCOc2cc(C([NH3+])=O)cc([N+](=O)[O-])c2Cl)C1
InChIInChI=1S/C17H22ClN3O6/c1-17(2,3)27-16(23)20-8-10(9-20)4-5-26-13-7-11(15(19)22)6-12(14(13)18)21(24)25/h6-7,10H,4-5,8-9H2,1-3H3,(H2,19,22)/p+1
InChIKeyGOSAACBPNKPQOH-UHFFFAOYSA-O
XLogP2.27
TPSA126.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.84
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[3-(2-chloro-5-methoxycarbonyl-3-nitrophenoxy)prop-1-ynyl]azetidine-1-carboxylate
CID 168843653
tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
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
tert-butyl 3-[2-[5-carbamoyl-3-[2-(2-ethyl-5-methylpyrazol-3-yl)pyrimidin-5-yl]-2-nitrophenoxy]ethyl]azetidine-1-carboxylate
CID 167434702
tert-butyl 3-[(1-methyl-4-nitropyrazol-5-yl)oxymethyl]azetidine-1-carboxylate
CID 170647755
tert-butyl 4-[2-[(5-nitro-2-pyridinyl)oxy]ethyl]piperidine-1-carboxylate
CID 71630071
tert-butyl 3-[(2-bromo-4-fluoro-6-nitrophenoxy)methyl]azetidine-1-carboxylate
CID 146035506
tert-butyl 3-[2-[(4-chlorophenyl)methoxy]ethyl]azetidine-1-carboxylate
CID 66974099
tert-butyl 4-[2-(4-nitro-2-prop-1-en-2-ylphenoxy)ethyl]piperidine-1-carboxylate
CID 151002696
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 3-[5-(methylcarbamoyl)-2-nitrophenoxy]azetidine-1-carboxylate
CID 178092530

Frequently Asked Questions

What is the IUPAC name of [4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium?
The IUPAC name of [4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium (CID 164588044) is [4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium.
What is the SMILES notation for [4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium?
The canonical SMILES for [4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium is CC(C)(C)OC(=O)N1CC(CCOc2cc(C([NH3+])=O)cc([N+](=O)[O-])c2Cl)C1.
What is the InChIKey of [4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium?
The InChIKey is GOSAACBPNKPQOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22ClN3O6/c1-17(2,3)27-16(23)20-8-10(9-20)4-5-26-13-7-11(15(19)22)6-12(14(13)18)21(24)25/h6-7,10H,4-5,8-9H2,1-3H3,(H2,19,22)/p+1.
What are the key properties of [4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium?
[4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium has a molecular weight of 400.84 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]ethoxy]-5-nitrobenzoyl]azanium is sourced from PubChem (CID 164588044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).