[2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate

C13H17N3O6 — CID 125479618

IUPAC[2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate
SMILESCCC(COC(N)=O)(COC(N)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O6/c1-2-13(7-21-11(14)17,8-22-12(15)18)9-3-5-10(6-4-9)16(19)20/h3-6H,2,7-8H2,1H3,(H2,14,17)(H2,15,18)
InChIKeyLMDABWWLJYSFCV-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.43
Rot. Bonds7

About [2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate

[2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate (PubChem CID 125479618) has the molecular formula C13H17N3O6 and a molecular weight of 311.29 g/mol. Its IUPAC name is [2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate.

Molecular Properties

Compound Name[2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate
PubChem CID125479618
Molecular FormulaC13H17N3O6
Molecular Weight311.29 g/mol
Exact Mass311.11
IUPAC Name[2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate
SMILESCCC(COC(N)=O)(COC(N)=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O6/c1-2-13(7-21-11(14)17,8-22-12(15)18)9-3-5-10(6-4-9)16(19)20/h3-6H,2,7-8H2,1H3,(H2,14,17)(H2,15,18)
InChIKeyLMDABWWLJYSFCV-UHFFFAOYSA-N
XLogP1.43
TPSA147.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.43
H-Bond Donors ≤ 52
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

1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
2-ethyl-2-(4-nitrophenyl)butanenitrile
CID 67546505
1-nitro-4-(triethoxymethyl)benzene
CID 12720176
2-methyl-2-(4-nitrophenyl)butanoyl chloride
CID 117047860
1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene
CID 57114959
hydroxy-[3-(4-nitrophenyl)pentan-3-yloxy]-oxophosphanium
CID 67239351
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
(4-nitrophenyl)-phenylmethanone;propyl carbamate
CID 174494585
[(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate
CID 177451676
2,2-diethyl-4-(4-nitrophenyl)butanamide
CID 174414905
nitrobenzene;propanamide
CID 91549320
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate?
The IUPAC name of [2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate (CID 125479618) is [2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate.
What is the SMILES notation for [2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate?
The canonical SMILES for [2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate is CCC(COC(N)=O)(COC(N)=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate?
The InChIKey is LMDABWWLJYSFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O6/c1-2-13(7-21-11(14)17,8-22-12(15)18)9-3-5-10(6-4-9)16(19)20/h3-6H,2,7-8H2,1H3,(H2,14,17)(H2,15,18).
What are the key properties of [2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate?
[2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate has a molecular weight of 311.29 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate is sourced from PubChem (CID 125479618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).