tert-butyl N-(2-nitro-1-phenylbutyl)carbamate

C15H22N2O4 — CID 74073934

IUPACtert-butyl N-(2-nitro-1-phenylbutyl)carbamate
SMILESCCC(C(NC(=O)OC(C)(C)C)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-5-12(17(19)20)13(11-9-7-6-8-10-11)16-14(18)21-15(2,3)4/h6-10,12-13H,5H2,1-4H3,(H,16,18)
InChIKeyCBJGHHSFCHSPSH-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl N-(2-nitro-1-phenylbutyl)carbamate

tert-butyl N-(2-nitro-1-phenylbutyl)carbamate (PubChem CID 74073934) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl N-(2-nitro-1-phenylbutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-nitro-1-phenylbutyl)carbamate
PubChem CID74073934
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Nametert-butyl N-(2-nitro-1-phenylbutyl)carbamate
SMILESCCC(C(NC(=O)OC(C)(C)C)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C15H22N2O4/c1-5-12(17(19)20)13(11-9-7-6-8-10-11)16-14(18)21-15(2,3)4/h6-10,12-13H,5H2,1-4H3,(H,16,18)
InChIKeyCBJGHHSFCHSPSH-UHFFFAOYSA-N
XLogP3.31
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.31
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

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CID 85767
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CID 9835766
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
(1-Hydroxycarbamoylmethyl-2-phenylethyl)carbamic acidtert-butyl ester
CID 44418815
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
N-Benzyl-N'-boc-ethylenediamine
CID 10634443
tert-butyl N-((benzylcarbamoyl)methyl)carbamate
CID 10635340
tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate
CID 11459253
tert-butyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 15675183
tert-butyl N-(2-amino-1-phenylethyl)carbamate
CID 16740609

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-nitro-1-phenylbutyl)carbamate?
The IUPAC name of tert-butyl N-(2-nitro-1-phenylbutyl)carbamate (CID 74073934) is tert-butyl N-(2-nitro-1-phenylbutyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-nitro-1-phenylbutyl)carbamate?
The canonical SMILES for tert-butyl N-(2-nitro-1-phenylbutyl)carbamate is CCC(C(NC(=O)OC(C)(C)C)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of tert-butyl N-(2-nitro-1-phenylbutyl)carbamate?
The InChIKey is CBJGHHSFCHSPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-5-12(17(19)20)13(11-9-7-6-8-10-11)16-14(18)21-15(2,3)4/h6-10,12-13H,5H2,1-4H3,(H,16,18).
What are the key properties of tert-butyl N-(2-nitro-1-phenylbutyl)carbamate?
tert-butyl N-(2-nitro-1-phenylbutyl)carbamate has a molecular weight of 294.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-nitro-1-phenylbutyl)carbamate is sourced from PubChem (CID 74073934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).