tert-butyl N-amino-N-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]carbamate

C15H20F2N2O3 — CID 87913415

IUPACtert-butyl N-amino-N-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]carbamate
SMILESC[C@@H](N(N)C(=O)OC(C)(C)C)[C@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C15H20F2N2O3/c1-9(19(18)13(20)22-14(2,3)4)15(8-21-15)11-6-5-10(16)7-12(11)17/h5-7,9H,8,18H2,1-4H3/t9-,15+/m1/s1
InChIKeyXGDBSMADAUNNSW-PSLIRLAXSA-N
MW314.33 g/mol
LogP2.69
Rot. Bonds3

About tert-butyl N-amino-N-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]carbamate

tert-butyl N-amino-N-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]carbamate (PubChem CID 87913415) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is tert-butyl N-amino-N-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-amino-N-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]carbamate
PubChem CID87913415
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Nametert-butyl N-amino-N-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]carbamate
SMILESC[C@@H](N(N)C(=O)OC(C)(C)C)[C@]1(c2ccc(F)cc2F)CO1
InChIInChI=1S/C15H20F2N2O3/c1-9(19(18)13(20)22-14(2,3)4)15(8-21-15)11-6-5-10(16)7-12(11)17/h5-7,9H,8,18H2,1-4H3/t9-,15+/m1/s1
InChIKeyXGDBSMADAUNNSW-PSLIRLAXSA-N
XLogP2.69
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-amino-N-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-amino-N-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]carbamate (CID 87913415) is tert-butyl N-amino-N-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-amino-N-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-amino-N-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]carbamate is C[C@@H](N(N)C(=O)OC(C)(C)C)[C@]1(c2ccc(F)cc2F)CO1.
What is the InChIKey of tert-butyl N-amino-N-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]carbamate?
The InChIKey is XGDBSMADAUNNSW-PSLIRLAXSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-9(19(18)13(20)22-14(2,3)4)15(8-21-15)11-6-5-10(16)7-12(11)17/h5-7,9H,8,18H2,1-4H3/t9-,15+/m1/s1.
What are the key properties of tert-butyl N-amino-N-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]carbamate?
tert-butyl N-amino-N-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]carbamate has a molecular weight of 314.33 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-amino-N-[(1R)-1-[(2R)-2-(2,4-difluorophenyl)oxiran-2-yl]ethyl]carbamate is sourced from PubChem (CID 87913415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).