tert-butyl N-[(1S,2R)-2-nitro-1-phenylpropyl]carbamate

C14H20N2O4 — CID 25265934

IUPACtert-butyl N-[(1S,2R)-2-nitro-1-phenylpropyl]carbamate
SMILESC[C@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-10(16(18)19)12(11-8-6-5-7-9-11)15-13(17)20-14(2,3)4/h5-10,12H,1-4H3,(H,15,17)/t10-,12-/m1/s1
InChIKeyXLVMNEBHUHCAFY-ZYHUDNBSSA-N
MW280.32 g/mol
LogP2.92
Rot. Bonds4

About tert-butyl N-[(1S,2R)-2-nitro-1-phenylpropyl]carbamate

tert-butyl N-[(1S,2R)-2-nitro-1-phenylpropyl]carbamate (PubChem CID 25265934) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-nitro-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-nitro-1-phenylpropyl]carbamate
PubChem CID25265934
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Nametert-butyl N-[(1S,2R)-2-nitro-1-phenylpropyl]carbamate
SMILESC[C@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C14H20N2O4/c1-10(16(18)19)12(11-8-6-5-7-9-11)15-13(17)20-14(2,3)4/h5-10,12H,1-4H3,(H,15,17)/t10-,12-/m1/s1
InChIKeyXLVMNEBHUHCAFY-ZYHUDNBSSA-N
XLogP2.92
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-nitro-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-nitro-1-phenylpropyl]carbamate (CID 25265934) is tert-butyl N-[(1S,2R)-2-nitro-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-nitro-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-nitro-1-phenylpropyl]carbamate is C[C@H]([C@@H](NC(=O)OC(C)(C)C)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(1S,2R)-2-nitro-1-phenylpropyl]carbamate?
The InChIKey is XLVMNEBHUHCAFY-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-10(16(18)19)12(11-8-6-5-7-9-11)15-13(17)20-14(2,3)4/h5-10,12H,1-4H3,(H,15,17)/t10-,12-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-nitro-1-phenylpropyl]carbamate?
tert-butyl N-[(1S,2R)-2-nitro-1-phenylpropyl]carbamate has a molecular weight of 280.32 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-nitro-1-phenylpropyl]carbamate is sourced from PubChem (CID 25265934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).