tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C22H33ClN2O9 — CID 171765962

IUPACtert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCOCCOCCOc1cc(Cl)cc([N+](=O)[O-])c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33ClN2O9/c1-21(2,3)33-19(26)24(20(27)34-22(4,5)6)7-8-30-9-10-31-11-12-32-18-14-16(23)13-17(15-18)25(28)29/h13-15H,7-12H2,1-6H3
InChIKeyMAONUNHGQOEKRY-UHFFFAOYSA-N
MW504.96 g/mol
LogP4.83
Rot. Bonds11

About tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 171765962) has the molecular formula C22H33ClN2O9 and a molecular weight of 504.96 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID171765962
Molecular FormulaC22H33ClN2O9
Molecular Weight504.96 g/mol
Exact Mass504.19
IUPAC Nametert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCOCCOCCOc1cc(Cl)cc([N+](=O)[O-])c1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H33ClN2O9/c1-21(2,3)33-19(26)24(20(27)34-22(4,5)6)7-8-30-9-10-31-11-12-32-18-14-16(23)13-17(15-18)25(28)29/h13-15H,7-12H2,1-6H3
InChIKeyMAONUNHGQOEKRY-UHFFFAOYSA-N
XLogP4.83
TPSA126.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.96
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 171765962) is tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CCOCCOCCOc1cc(Cl)cc([N+](=O)[O-])c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is MAONUNHGQOEKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2O9/c1-21(2,3)33-19(26)24(20(27)34-22(4,5)6)7-8-30-9-10-31-11-12-32-18-14-16(23)13-17(15-18)25(28)29/h13-15H,7-12H2,1-6H3.
What are the key properties of tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 504.96 g/mol, XLogP of 4.83, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-(3-chloro-5-nitrophenoxy)ethoxy]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 171765962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).