[2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate

C13H18N2O4 — CID 150316550

IUPAC[2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate
SMILESCC(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)OC(N)=O
InChIInChI=1S/C13H18N2O4/c1-9(13(2,3)19-12(14)16)8-10-4-6-11(7-5-10)15(17)18/h4-7,9H,8H2,1-3H3,(H2,14,16)
InChIKeyGMSOMFNSWPXTIX-UHFFFAOYSA-N
MW266.30 g/mol
LogP2.65
Rot. Bonds5

About [2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate

[2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate (PubChem CID 150316550) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is [2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate.

Molecular Properties

Compound Name[2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate
PubChem CID150316550
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name[2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate
SMILESCC(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)OC(N)=O
InChIInChI=1S/C13H18N2O4/c1-9(13(2,3)19-12(14)16)8-10-4-6-11(7-5-10)15(17)18/h4-7,9H,8H2,1-3H3,(H2,14,16)
InChIKeyGMSOMFNSWPXTIX-UHFFFAOYSA-N
XLogP2.65
TPSA95.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[3-benzyl-2-methyl-5-(4-nitrophenyl)pentan-2-yl] carbamate
CID 174676558
tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
CID 153054448
methyl 3,3-dimethyl-2-[(4-nitrophenyl)methyl]butanoate
CID 59667753
tert-butyl 2-bromo-4-(4-nitrophenyl)butanoate
CID 14951025
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
ditert-butyl 2-[[(2S)-1-methoxy-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]propanedioate
CID 91011363
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
CID 70416180
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
3-methyl-4-(4-nitrophenyl)butanethioamide
CID 112717831
ethane;methyl (2S)-2-amino-3-(4-nitrophenyl)propanoate
CID 142012617

Frequently Asked Questions

What is the IUPAC name of [2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate?
The IUPAC name of [2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate (CID 150316550) is [2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate.
What is the SMILES notation for [2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate?
The canonical SMILES for [2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate is CC(Cc1ccc([N+](=O)[O-])cc1)C(C)(C)OC(N)=O.
What is the InChIKey of [2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate?
The InChIKey is GMSOMFNSWPXTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(13(2,3)19-12(14)16)8-10-4-6-11(7-5-10)15(17)18/h4-7,9H,8H2,1-3H3,(H2,14,16).
What are the key properties of [2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate?
[2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate has a molecular weight of 266.30 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dimethyl-4-(4-nitrophenyl)butan-2-yl] carbamate is sourced from PubChem (CID 150316550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).