2-(2-methylpropoxycarbonylamino)ethyl N-(4-nitrophenyl)carbamate

C14H19N3O6 — CID 4522669

IUPAC2-(2-methylpropoxycarbonylamino)ethyl N-(4-nitrophenyl)carbamate
SMILESCC(C)COC(=O)NCCOC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O6/c1-10(2)9-23-13(18)15-7-8-22-14(19)16-11-3-5-12(6-4-11)17(20)21/h3-6,10H,7-9H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyABUUBZKUASMXCO-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.53
Rot. Bonds7

About 2-(2-methylpropoxycarbonylamino)ethyl N-(4-nitrophenyl)carbamate

2-(2-methylpropoxycarbonylamino)ethyl N-(4-nitrophenyl)carbamate (PubChem CID 4522669) has the molecular formula C14H19N3O6 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-(2-methylpropoxycarbonylamino)ethyl N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name2-(2-methylpropoxycarbonylamino)ethyl N-(4-nitrophenyl)carbamate
PubChem CID4522669
Molecular FormulaC14H19N3O6
Molecular Weight325.32 g/mol
Exact Mass325.13
IUPAC Name2-(2-methylpropoxycarbonylamino)ethyl N-(4-nitrophenyl)carbamate
SMILESCC(C)COC(=O)NCCOC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O6/c1-10(2)9-23-13(18)15-7-8-22-14(19)16-11-3-5-12(6-4-11)17(20)21/h3-6,10H,7-9H2,1-2H3,(H,15,18)(H,16,19)
InChIKeyABUUBZKUASMXCO-UHFFFAOYSA-N
XLogP2.53
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(2-methylpropoxycarbonylamino)ethyl N-(4-nitrophenyl)carbamate?
The IUPAC name of 2-(2-methylpropoxycarbonylamino)ethyl N-(4-nitrophenyl)carbamate (CID 4522669) is 2-(2-methylpropoxycarbonylamino)ethyl N-(4-nitrophenyl)carbamate.
What is the SMILES notation for 2-(2-methylpropoxycarbonylamino)ethyl N-(4-nitrophenyl)carbamate?
The canonical SMILES for 2-(2-methylpropoxycarbonylamino)ethyl N-(4-nitrophenyl)carbamate is CC(C)COC(=O)NCCOC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(2-methylpropoxycarbonylamino)ethyl N-(4-nitrophenyl)carbamate?
The InChIKey is ABUUBZKUASMXCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O6/c1-10(2)9-23-13(18)15-7-8-22-14(19)16-11-3-5-12(6-4-11)17(20)21/h3-6,10H,7-9H2,1-2H3,(H,15,18)(H,16,19).
What are the key properties of 2-(2-methylpropoxycarbonylamino)ethyl N-(4-nitrophenyl)carbamate?
2-(2-methylpropoxycarbonylamino)ethyl N-(4-nitrophenyl)carbamate has a molecular weight of 325.32 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxycarbonylamino)ethyl N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 4522669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).