tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate

C15H22N2O4 — CID 22981071

IUPACtert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
SMILESCC(C)(Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O4/c1-14(2,3)21-13(18)16-15(4,5)10-11-6-8-12(9-7-11)17(19)20/h6-9H,10H2,1-5H3,(H,16,18)
InChIKeyFPEVZMCXGRMUPH-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.44
Rot. Bonds4

About tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate

tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate (PubChem CID 22981071) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
PubChem CID22981071
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nametert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
SMILESCC(C)(Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C15H22N2O4/c1-14(2,3)21-13(18)16-15(4,5)10-11-6-8-12(9-7-11)17(19)20/h6-9H,10H2,1-5H3,(H,16,18)
InChIKeyFPEVZMCXGRMUPH-UHFFFAOYSA-N
XLogP3.44
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.44
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

tert-butyl N-[1-(4-aminophenyl)-2-methylpropan-2-yl]carbamate
CID 11369088
(4-nitrophenyl) N-(2-methyl-1-phenylpropan-2-yl)carbamate
CID 59365414
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide
CID 84568314
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
[2-methyl-1-[4-(2-methyl-4-nitrophenoxy)phenyl]propan-2-yl]carbamic acid
CID 90686642
(4-nitrophenyl)methyl N-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoylamino]propyl]carbamate
CID 139647391
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol
CID 70405485
tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 71463935

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate (CID 22981071) is tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate is CC(C)(Cc1ccc([N+](=O)[O-])cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate?
The InChIKey is FPEVZMCXGRMUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-14(2,3)21-13(18)16-15(4,5)10-11-6-8-12(9-7-11)17(19)20/h6-9H,10H2,1-5H3,(H,16,18).
What are the key properties of tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate?
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate has a molecular weight of 294.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate is sourced from PubChem (CID 22981071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).