tert-butyl N-benzyl-N-[(1S,2R)-1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C26H35FN2O4 — CID 171661715

IUPACtert-butyl N-benzyl-N-[(1S,2R)-1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)[C@H](c1cccc(F)c1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H35FN2O4/c1-18(28-23(30)32-25(2,3)4)22(20-14-11-15-21(27)16-20)29(24(31)33-26(5,6)7)17-19-12-9-8-10-13-19/h8-16,18,22H,17H2,1-7H3,(H,28,30)/t18-,22-/m1/s1
InChIKeyZGRCTLNHWKBGCO-XMSQKQJNSA-N
MW458.57 g/mol
LogP6.22
Rot. Bonds6

About tert-butyl N-benzyl-N-[(1S,2R)-1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

tert-butyl N-benzyl-N-[(1S,2R)-1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 171661715) has the molecular formula C26H35FN2O4 and a molecular weight of 458.57 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(1S,2R)-1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(1S,2R)-1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID171661715
Molecular FormulaC26H35FN2O4
Molecular Weight458.57 g/mol
Exact Mass458.26
IUPAC Nametert-butyl N-benzyl-N-[(1S,2R)-1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESC[C@@H](NC(=O)OC(C)(C)C)[C@H](c1cccc(F)c1)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H35FN2O4/c1-18(28-23(30)32-25(2,3)4)22(20-14-11-15-21(27)16-20)29(24(31)33-26(5,6)7)17-19-12-9-8-10-13-19/h8-16,18,22H,17H2,1-7H3,(H,28,30)/t18-,22-/m1/s1
InChIKeyZGRCTLNHWKBGCO-XMSQKQJNSA-N
XLogP6.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(1S,2R)-1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(1S,2R)-1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 171661715) is tert-butyl N-benzyl-N-[(1S,2R)-1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(1S,2R)-1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(1S,2R)-1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is C[C@@H](NC(=O)OC(C)(C)C)[C@H](c1cccc(F)c1)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-[(1S,2R)-1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is ZGRCTLNHWKBGCO-XMSQKQJNSA-N. The full InChI is InChI=1S/C26H35FN2O4/c1-18(28-23(30)32-25(2,3)4)22(20-14-11-15-21(27)16-20)29(24(31)33-26(5,6)7)17-19-12-9-8-10-13-19/h8-16,18,22H,17H2,1-7H3,(H,28,30)/t18-,22-/m1/s1.
What are the key properties of tert-butyl N-benzyl-N-[(1S,2R)-1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
tert-butyl N-benzyl-N-[(1S,2R)-1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 458.57 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(1S,2R)-1-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 171661715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).