tert-butyl N-nitro-N-(1-phenylethyl)carbamate

C13H18N2O4 — CID 174584487

IUPACtert-butyl N-nitro-N-(1-phenylethyl)carbamate
SMILESCC(c1ccccc1)N(C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-10(11-8-6-5-7-9-11)14(15(17)18)12(16)19-13(2,3)4/h5-10H,1-4H3
InChIKeyIMXDVILBZPZISZ-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl N-nitro-N-(1-phenylethyl)carbamate

tert-butyl N-nitro-N-(1-phenylethyl)carbamate (PubChem CID 174584487) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is tert-butyl N-nitro-N-(1-phenylethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-nitro-N-(1-phenylethyl)carbamate
PubChem CID174584487
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nametert-butyl N-nitro-N-(1-phenylethyl)carbamate
SMILESCC(c1ccccc1)N(C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C13H18N2O4/c1-10(11-8-6-5-7-9-11)14(15(17)18)12(16)19-13(2,3)4/h5-10H,1-4H3
InChIKeyIMXDVILBZPZISZ-UHFFFAOYSA-N
XLogP3.18
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-but-3-ynyl-N-(1-phenylethyl)carbamate
CID 132546673
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-[(1S)-1-phenylethyl]amino]-2-phenylacetate
CID 101155770
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
tert-butyl N-[(1R,2S)-2-(2-hydroxyethyl)cyclopropyl]-N-[(1R)-1-phenylethyl]carbamate
CID 56647662
2-[tert-butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-phenylacetic acid
CID 172791429
(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylbutanoic acid
CID 174297435
[(2-methylpropan-2-yl)oxycarbonyl-[(2R)-2-phenylpropanoyl]amino] methanesulfonate
CID 10545321
ditert-butyl 2-[(1R)-2-nitro-1-phenylethyl]propanedioate
CID 101370925
2-[(2-methylpropan-2-yl)oxycarbonyl-[(3-nitrophenyl)methyl]amino]-2-phenylacetic acid
CID 174539428
tert-butyl N-(2-hydroxy-2-phenylethyl)-N-[2-(2-nitrophenyl)ethyl]carbamate
CID 141402586
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylpropyl)amino]propanoic acid
CID 156681988
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-diphenylpropanoic acid
CID 18352705

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-nitro-N-(1-phenylethyl)carbamate?
The IUPAC name of tert-butyl N-nitro-N-(1-phenylethyl)carbamate (CID 174584487) is tert-butyl N-nitro-N-(1-phenylethyl)carbamate.
What is the SMILES notation for tert-butyl N-nitro-N-(1-phenylethyl)carbamate?
The canonical SMILES for tert-butyl N-nitro-N-(1-phenylethyl)carbamate is CC(c1ccccc1)N(C(=O)OC(C)(C)C)[N+](=O)[O-].
What is the InChIKey of tert-butyl N-nitro-N-(1-phenylethyl)carbamate?
The InChIKey is IMXDVILBZPZISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-10(11-8-6-5-7-9-11)14(15(17)18)12(16)19-13(2,3)4/h5-10H,1-4H3.
What are the key properties of tert-butyl N-nitro-N-(1-phenylethyl)carbamate?
tert-butyl N-nitro-N-(1-phenylethyl)carbamate has a molecular weight of 266.30 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-nitro-N-(1-phenylethyl)carbamate is sourced from PubChem (CID 174584487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).