tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)carbamate

C16H24F2N2O3 — CID 14720031

IUPACtert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)C(O)C(N)Cc1ccccc1
InChIInChI=1S/C16H24F2N2O3/c1-15(2,3)23-14(22)20-10-16(17,18)13(21)12(19)9-11-7-5-4-6-8-11/h4-8,12-13,21H,9-10,19H2,1-3H3,(H,20,22)
InChIKeyAXRJVMGTPFZWTH-UHFFFAOYSA-N
MW330.38 g/mol
LogP2.08
Rot. Bonds6

About tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)carbamate

tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)carbamate (PubChem CID 14720031) has the molecular formula C16H24F2N2O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)carbamate
PubChem CID14720031
Molecular FormulaC16H24F2N2O3
Molecular Weight330.38 g/mol
Exact Mass330.18
IUPAC Nametert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(F)(F)C(O)C(N)Cc1ccccc1
InChIInChI=1S/C16H24F2N2O3/c1-15(2,3)23-14(22)20-10-16(17,18)13(21)12(19)9-11-7-5-4-6-8-11/h4-8,12-13,21H,9-10,19H2,1-3H3,(H,20,22)
InChIKeyAXRJVMGTPFZWTH-UHFFFAOYSA-N
XLogP2.08
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)carbamate?
The IUPAC name of tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)carbamate (CID 14720031) is tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)carbamate?
The canonical SMILES for tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)carbamate is CC(C)(C)OC(=O)NCC(F)(F)C(O)C(N)Cc1ccccc1.
What is the InChIKey of tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)carbamate?
The InChIKey is AXRJVMGTPFZWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2O3/c1-15(2,3)23-14(22)20-10-16(17,18)13(21)12(19)9-11-7-5-4-6-8-11/h4-8,12-13,21H,9-10,19H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)carbamate?
tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)carbamate has a molecular weight of 330.38 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-amino-2,2-difluoro-3-hydroxy-5-phenylpentyl)carbamate is sourced from PubChem (CID 14720031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).