[1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]-2,2-dimethylpropyl]carbamic acid

C19H39N3O4Si — CID 87104517

IUPAC[1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1(/C(N)=N\O)CCC(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H39N3O4Si/c1-17(2,3)14(21-16(23)24)19(15(20)22-25)10-9-13(11-19)12-26-27(7,8)18(4,5)6/h13-14,21,25H,9-12H2,1-8H3,(H2,20,22)(H,23,24)
InChIKeyMHVYKKGQQAJOJD-UHFFFAOYSA-N
MW401.62 g/mol
LogP4.22
Rot. Bonds6

About [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]-2,2-dimethylpropyl]carbamic acid

[1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 87104517) has the molecular formula C19H39N3O4Si and a molecular weight of 401.62 g/mol. Its IUPAC name is [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]-2,2-dimethylpropyl]carbamic acid
PubChem CID87104517
Molecular FormulaC19H39N3O4Si
Molecular Weight401.62 g/mol
Exact Mass401.27
IUPAC Name[1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]-2,2-dimethylpropyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)C1(/C(N)=N\O)CCC(CO[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C19H39N3O4Si/c1-17(2,3)14(21-16(23)24)19(15(20)22-25)10-9-13(11-19)12-26-27(7,8)18(4,5)6/h13-14,21,25H,9-12H2,1-8H3,(H2,20,22)(H,23,24)
InChIKeyMHVYKKGQQAJOJD-UHFFFAOYSA-N
XLogP4.22
TPSA117.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 54.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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 [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]-2,2-dimethylpropyl]carbamic acid (CID 87104517) is [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]-2,2-dimethylpropyl]carbamic acid is CC(C)(C)C(NC(=O)O)C1(/C(N)=N\O)CCC(CO[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is MHVYKKGQQAJOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N3O4Si/c1-17(2,3)14(21-16(23)24)19(15(20)22-25)10-9-13(11-19)12-26-27(7,8)18(4,5)6/h13-14,21,25H,9-12H2,1-8H3,(H2,20,22)(H,23,24).
What are the key properties of [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]-2,2-dimethylpropyl]carbamic acid?
[1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 401.62 g/mol, XLogP of 4.22, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-[(E)-N'-hydroxycarbamimidoyl]cyclopentyl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 87104517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).