tert-butyl (4S)-4-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C18H27N3O4 — CID 90847953

IUPACtert-butyl (4S)-4-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccc(C(N)=NO)cc2)COC1(C)C
InChIInChI=1S/C18H27N3O4/c1-17(2,3)25-16(22)21-14(11-24-18(21,4)5)10-12-6-8-13(9-7-12)15(19)20-23/h6-9,14,23H,10-11H2,1-5H3,(H2,19,20)/t14-/m0/s1
InChIKeyPLZWBFYYAUXMHL-AWEZNQCLSA-N
MW349.43 g/mol
LogP2.70
Rot. Bonds3

About tert-butyl (4S)-4-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 90847953) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID90847953
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl (4S)-4-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](Cc2ccc(C(N)=NO)cc2)COC1(C)C
InChIInChI=1S/C18H27N3O4/c1-17(2,3)25-16(22)21-14(11-24-18(21,4)5)10-12-6-8-13(9-7-12)15(19)20-23/h6-9,14,23H,10-11H2,1-5H3,(H2,19,20)/t14-/m0/s1
InChIKeyPLZWBFYYAUXMHL-AWEZNQCLSA-N
XLogP2.70
TPSA97.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (4S)-4-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 90847953) is tert-butyl (4S)-4-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](Cc2ccc(C(N)=NO)cc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PLZWBFYYAUXMHL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-17(2,3)25-16(22)21-14(11-24-18(21,4)5)10-12-6-8-13(9-7-12)15(19)20-23/h6-9,14,23H,10-11H2,1-5H3,(H2,19,20)/t14-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 90847953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).