tert-butyl N-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate

C14H17F3N2O4 — CID 101396591

IUPACtert-butyl N-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[N+](=O)[O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O4/c1-13(2,3)23-12(20)18-11(8-19(21)22)9-4-6-10(7-5-9)14(15,16)17/h4-7,11H,8H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyOAOKQLQSRSURLZ-NSHDSACASA-N
MW334.29 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl N-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate

tert-butyl N-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate (PubChem CID 101396591) has the molecular formula C14H17F3N2O4 and a molecular weight of 334.29 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate
PubChem CID101396591
Molecular FormulaC14H17F3N2O4
Molecular Weight334.29 g/mol
Exact Mass334.11
IUPAC Nametert-butyl N-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C[N+](=O)[O-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H17F3N2O4/c1-13(2,3)23-12(20)18-11(8-19(21)22)9-4-6-10(7-5-9)14(15,16)17/h4-7,11H,8H2,1-3H3,(H,18,20)/t11-/m0/s1
InChIKeyOAOKQLQSRSURLZ-NSHDSACASA-N
XLogP3.55
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 53.55
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-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate (CID 101396591) is tert-butyl N-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](C[N+](=O)[O-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
The InChIKey is OAOKQLQSRSURLZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H17F3N2O4/c1-13(2,3)23-12(20)18-11(8-19(21)22)9-4-6-10(7-5-9)14(15,16)17/h4-7,11H,8H2,1-3H3,(H,18,20)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate?
tert-butyl N-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate has a molecular weight of 334.29 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-nitro-1-[4-(trifluoromethyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 101396591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).