tert-butyl [(2S)-1-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propan-2-yl] carbonate

C15H22N2O5 — CID 90815141

IUPACtert-butyl [(2S)-1-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)O[C@H](CO)Cc1ccc(C(N)=NO)cc1
InChIInChI=1S/C15H22N2O5/c1-15(2,3)22-14(19)21-12(9-18)8-10-4-6-11(7-5-10)13(16)17-20/h4-7,12,18,20H,8-9H2,1-3H3,(H2,16,17)/t12-/m0/s1
InChIKeyKNRRDVNGDIUJKV-LBPRGKRZSA-N
MW310.35 g/mol
LogP1.64
Rot. Bonds5

About tert-butyl [(2S)-1-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propan-2-yl] carbonate

tert-butyl [(2S)-1-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propan-2-yl] carbonate (PubChem CID 90815141) has the molecular formula C15H22N2O5 and a molecular weight of 310.35 g/mol. Its IUPAC name is tert-butyl [(2S)-1-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propan-2-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [(2S)-1-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propan-2-yl] carbonate
PubChem CID90815141
Molecular FormulaC15H22N2O5
Molecular Weight310.35 g/mol
Exact Mass310.15
IUPAC Nametert-butyl [(2S)-1-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propan-2-yl] carbonate
SMILESCC(C)(C)OC(=O)O[C@H](CO)Cc1ccc(C(N)=NO)cc1
InChIInChI=1S/C15H22N2O5/c1-15(2,3)22-14(19)21-12(9-18)8-10-4-6-11(7-5-10)13(16)17-20/h4-7,12,18,20H,8-9H2,1-3H3,(H2,16,17)/t12-/m0/s1
InChIKeyKNRRDVNGDIUJKV-LBPRGKRZSA-N
XLogP1.64
TPSA114.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2S)-1-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propan-2-yl] carbonate?
The IUPAC name of tert-butyl [(2S)-1-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propan-2-yl] carbonate (CID 90815141) is tert-butyl [(2S)-1-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propan-2-yl] carbonate.
What is the SMILES notation for tert-butyl [(2S)-1-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propan-2-yl] carbonate?
The canonical SMILES for tert-butyl [(2S)-1-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propan-2-yl] carbonate is CC(C)(C)OC(=O)O[C@H](CO)Cc1ccc(C(N)=NO)cc1.
What is the InChIKey of tert-butyl [(2S)-1-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propan-2-yl] carbonate?
The InChIKey is KNRRDVNGDIUJKV-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2O5/c1-15(2,3)22-14(19)21-12(9-18)8-10-4-6-11(7-5-10)13(16)17-20/h4-7,12,18,20H,8-9H2,1-3H3,(H2,16,17)/t12-/m0/s1.
What are the key properties of tert-butyl [(2S)-1-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propan-2-yl] carbonate?
tert-butyl [(2S)-1-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propan-2-yl] carbonate has a molecular weight of 310.35 g/mol, XLogP of 1.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2S)-1-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propan-2-yl] carbonate is sourced from PubChem (CID 90815141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).