tert-butyl N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate

C17H27FN2O3 — CID 140508661

IUPACtert-butyl N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCF
InChIInChI=1S/C17H27FN2O3/c1-17(2,3)23-16(22)20-14(15(21)12-19-10-9-18)11-13-7-5-4-6-8-13/h4-8,14-15,19,21H,9-12H2,1-3H3,(H,20,22)/t14-,15+/m0/s1
InChIKeyWDPLGUXJLPBNDJ-LSDHHAIUSA-N
MW326.41 g/mol
LogP2.04
Rot. Bonds8

About tert-butyl N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate (PubChem CID 140508661) has the molecular formula C17H27FN2O3 and a molecular weight of 326.41 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
PubChem CID140508661
Molecular FormulaC17H27FN2O3
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Nametert-butyl N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCF
InChIInChI=1S/C17H27FN2O3/c1-17(2,3)23-16(22)20-14(15(21)12-19-10-9-18)11-13-7-5-4-6-8-13/h4-8,14-15,19,21H,9-12H2,1-3H3,(H,20,22)/t14-,15+/m0/s1
InChIKeyWDPLGUXJLPBNDJ-LSDHHAIUSA-N
XLogP2.04
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate (CID 140508661) is tert-butyl N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCCF.
What is the InChIKey of tert-butyl N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate?
The InChIKey is WDPLGUXJLPBNDJ-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H27FN2O3/c1-17(2,3)23-16(22)20-14(15(21)12-19-10-9-18)11-13-7-5-4-6-8-13/h4-8,14-15,19,21H,9-12H2,1-3H3,(H,20,22)/t14-,15+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate has a molecular weight of 326.41 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-4-(2-fluoroethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 140508661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).