tert-butyl [[(1R,3S)-3-(4-fluorophenyl)cyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

C21H30FNO5 — CID 11474926

IUPACtert-butyl [[(1R,3S)-3-(4-fluorophenyl)cyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCC(C)(C)OC(=O)ON(C(=O)OC(C)(C)C)[C@@H]1CC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H30FNO5/c1-20(2,3)26-18(24)23(28-19(25)27-21(4,5)6)17-12-9-15(13-17)14-7-10-16(22)11-8-14/h7-8,10-11,15,17H,9,12-13H2,1-6H3/t15-,17+/m0/s1
InChIKeyPNIBUPLBVJRVKE-DOTOQJQBSA-N
MW395.47 g/mol
LogP5.57
Rot. Bonds2

About tert-butyl [[(1R,3S)-3-(4-fluorophenyl)cyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate

tert-butyl [[(1R,3S)-3-(4-fluorophenyl)cyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 11474926) has the molecular formula C21H30FNO5 and a molecular weight of 395.47 g/mol. Its IUPAC name is tert-butyl [[(1R,3S)-3-(4-fluorophenyl)cyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.

Molecular Properties

Compound Nametert-butyl [[(1R,3S)-3-(4-fluorophenyl)cyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
PubChem CID11474926
Molecular FormulaC21H30FNO5
Molecular Weight395.47 g/mol
Exact Mass395.21
IUPAC Nametert-butyl [[(1R,3S)-3-(4-fluorophenyl)cyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
SMILESCC(C)(C)OC(=O)ON(C(=O)OC(C)(C)C)[C@@H]1CC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H30FNO5/c1-20(2,3)26-18(24)23(28-19(25)27-21(4,5)6)17-12-9-15(13-17)14-7-10-16(22)11-8-14/h7-8,10-11,15,17H,9,12-13H2,1-6H3/t15-,17+/m0/s1
InChIKeyPNIBUPLBVJRVKE-DOTOQJQBSA-N
XLogP5.57
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.47
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [[(1R,3S)-3-(4-fluorophenyl)cyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of tert-butyl [[(1R,3S)-3-(4-fluorophenyl)cyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 11474926) is tert-butyl [[(1R,3S)-3-(4-fluorophenyl)cyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for tert-butyl [[(1R,3S)-3-(4-fluorophenyl)cyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for tert-butyl [[(1R,3S)-3-(4-fluorophenyl)cyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is CC(C)(C)OC(=O)ON(C(=O)OC(C)(C)C)[C@@H]1CC[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl [[(1R,3S)-3-(4-fluorophenyl)cyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is PNIBUPLBVJRVKE-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H30FNO5/c1-20(2,3)26-18(24)23(28-19(25)27-21(4,5)6)17-12-9-15(13-17)14-7-10-16(22)11-8-14/h7-8,10-11,15,17H,9,12-13H2,1-6H3/t15-,17+/m0/s1.
What are the key properties of tert-butyl [[(1R,3S)-3-(4-fluorophenyl)cyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
tert-butyl [[(1R,3S)-3-(4-fluorophenyl)cyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 395.47 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[(1R,3S)-3-(4-fluorophenyl)cyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 11474926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).