tert-butyl N-[(1S)-2-nitro-1-phenylethyl]carbamate

C13H18N2O4 — CID 11623123

IUPACtert-butyl N-[(1S)-2-nitro-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(16)14-11(9-15(17)18)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,16)/t11-/m1/s1
InChIKeyKTVSWOAWTCCSNA-LLVKDONJSA-N
MW266.30 g/mol
LogP2.53
Rot. Bonds4

About tert-butyl N-[(1S)-2-nitro-1-phenylethyl]carbamate

tert-butyl N-[(1S)-2-nitro-1-phenylethyl]carbamate (PubChem CID 11623123) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-nitro-1-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-nitro-1-phenylethyl]carbamate
PubChem CID11623123
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nametert-butyl N-[(1S)-2-nitro-1-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H18N2O4/c1-13(2,3)19-12(16)14-11(9-15(17)18)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,16)/t11-/m1/s1
InChIKeyKTVSWOAWTCCSNA-LLVKDONJSA-N
XLogP2.53
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.53
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-nitro-1-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-nitro-1-phenylethyl]carbamate (CID 11623123) is tert-butyl N-[(1S)-2-nitro-1-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-nitro-1-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-nitro-1-phenylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-2-nitro-1-phenylethyl]carbamate?
The InChIKey is KTVSWOAWTCCSNA-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-13(2,3)19-12(16)14-11(9-15(17)18)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,14,16)/t11-/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-nitro-1-phenylethyl]carbamate?
tert-butyl N-[(1S)-2-nitro-1-phenylethyl]carbamate has a molecular weight of 266.30 g/mol, XLogP of 2.53, 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)-2-nitro-1-phenylethyl]carbamate is sourced from PubChem (CID 11623123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).