tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate

C13H18N2O4 — CID 54477088

IUPACtert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-9(14-12(16)19-13(2,3)4)10-5-7-11(8-6-10)15(17)18/h5-9H,1-4H3,(H,14,16)/t9-/m0/s1
InChIKeyXMIOXPAPQXOJLH-VIFPVBQESA-N
MW266.30 g/mol
LogP3.18
Rot. Bonds3

About tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate

tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate (PubChem CID 54477088) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
PubChem CID54477088
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nametert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-9(14-12(16)19-13(2,3)4)10-5-7-11(8-6-10)15(17)18/h5-9H,1-4H3,(H,14,16)/t9-/m0/s1
InChIKeyXMIOXPAPQXOJLH-VIFPVBQESA-N
XLogP3.18
TPSA81.47 Ų
H-Bond Donors1
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 ≤ 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

(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
tert-butyl N-[(1S)-1-(4-amino-3-nitrophenyl)ethyl]carbamate
CID 125470473
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
tert-butyl N-[(2R)-3-cyclohexyl-1-[[(1R)-1-(4-nitrophenyl)ethyl]amino]-1-sulfanylidenebutan-2-yl]carbamate
CID 87823113
(4-nitrophenyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7021877
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
tert-butyl N-[(1S)-1-[4-(5-nitro-3-phenyl-2-pyridinyl)phenyl]ethyl]carbamate
CID 140840542
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate (CID 54477088) is tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate?
The InChIKey is XMIOXPAPQXOJLH-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(14-12(16)19-13(2,3)4)10-5-7-11(8-6-10)15(17)18/h5-9H,1-4H3,(H,14,16)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate has a molecular weight of 266.30 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate is sourced from PubChem (CID 54477088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).