tert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate

C19H28N2O4 — CID 125497353

IUPACtert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate
SMILESC[C@@H](CC1CCC1)N(Cc1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O4/c1-14(12-15-8-7-9-15)20(18(22)25-19(2,3)4)13-16-10-5-6-11-17(16)21(23)24/h5-6,10-11,14-15H,7-9,12-13H2,1-4H3/t14-/m0/s1
InChIKeyOOSUJWCARGVCDV-AWEZNQCLSA-N
MW348.44 g/mol
LogP4.91
Rot. Bonds6

About tert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate

tert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate (PubChem CID 125497353) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate
PubChem CID125497353
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nametert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate
SMILESC[C@@H](CC1CCC1)N(Cc1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O4/c1-14(12-15-8-7-9-15)20(18(22)25-19(2,3)4)13-16-10-5-6-11-17(16)21(23)24/h5-6,10-11,14-15H,7-9,12-13H2,1-4H3/t14-/m0/s1
InChIKeyOOSUJWCARGVCDV-AWEZNQCLSA-N
XLogP4.91
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
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-[(2-nitrophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 58885060
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
tert-butyl N-[[1-[2-(2-nitroanilino)-2-oxoethyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 55826384
2-[cyclopropyl-[(2-nitrophenyl)methyl]amino]propanoic acid
CID 119994912
(2-nitrophenyl)methyl N-cyclohexyl-N-[(2-nitrophenyl)methyl]carbamate
CID 87561557
3-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-nitrobenzoic acid
CID 70087450
N-methyl-N-[(2-nitrophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686813
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687
1-cyclohexyl-N-ethyl-3-(2-nitrophenyl)propan-2-amine
CID 61064433
tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate
CID 142068924
tert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate
CID 113256670

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate (CID 125497353) is tert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate is C[C@@H](CC1CCC1)N(Cc1ccccc1[N+](=O)[O-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate?
The InChIKey is OOSUJWCARGVCDV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-14(12-15-8-7-9-15)20(18(22)25-19(2,3)4)13-16-10-5-6-11-17(16)21(23)24/h5-6,10-11,14-15H,7-9,12-13H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate?
tert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate has a molecular weight of 348.44 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-cyclobutylpropan-2-yl]-N-[(2-nitrophenyl)methyl]carbamate is sourced from PubChem (CID 125497353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).