tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate

C14H21N3O5 — CID 104917337

IUPACtert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
SMILESCOc1cccc(NCCNC(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O5/c1-14(2,3)22-13(18)16-9-8-15-10-6-5-7-11(21-4)12(10)17(19)20/h5-7,15H,8-9H2,1-4H3,(H,16,18)
InChIKeyFSQSPWMGSWABRK-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.54
Rot. Bonds6

About tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate

tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate (PubChem CID 104917337) has the molecular formula C14H21N3O5 and a molecular weight of 311.34 g/mol. Its IUPAC name is tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
PubChem CID104917337
Molecular FormulaC14H21N3O5
Molecular Weight311.34 g/mol
Exact Mass311.15
IUPAC Nametert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate
SMILESCOc1cccc(NCCNC(=O)OC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O5/c1-14(2,3)22-13(18)16-9-8-15-10-6-5-7-11(21-4)12(10)17(19)20/h5-7,15H,8-9H2,1-4H3,(H,16,18)
InChIKeyFSQSPWMGSWABRK-UHFFFAOYSA-N
XLogP2.54
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.54
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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Related Compounds

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tert-butyl N-[2-(4,5-dimethyl-2-nitroanilino)ethyl]carbamate
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4-methoxy-1-(3-methoxy-2-nitroanilino)-2-methylbutan-2-ol
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2-(3-methoxy-2-nitroanilino)-N-methylethanesulfonamide
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N-(3-cyclopentylpropyl)-3-methoxy-2-nitroaniline
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CID 66838392

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate (CID 104917337) is tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate is COc1cccc(NCCNC(=O)OC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate?
The InChIKey is FSQSPWMGSWABRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5/c1-14(2,3)22-13(18)16-9-8-15-10-6-5-7-11(21-4)12(10)17(19)20/h5-7,15H,8-9H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate?
tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate has a molecular weight of 311.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3-methoxy-2-nitroanilino)ethyl]carbamate is sourced from PubChem (CID 104917337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).