tert-butyl N-[(2S)-1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate

C18H27N3O4 — CID 155294800

IUPACtert-butyl N-[(2S)-1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C18H27N3O4/c1-12(2)10-14(20-17(24)25-18(3,4)5)16(23)21-19-11-13-8-6-7-9-15(13)22/h6-9,11-12,14,22H,10H2,1-5H3,(H,20,24)(H,21,23)/b19-11+/t14-/m0/s1
InChIKeyKFNARAJQZNADCL-YRIIZNAFSA-N
MW349.43 g/mol
LogP2.78
Rot. Bonds6

About tert-butyl N-[(2S)-1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 155294800) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID155294800
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl N-[(2S)-1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C18H27N3O4/c1-12(2)10-14(20-17(24)25-18(3,4)5)16(23)21-19-11-13-8-6-7-9-15(13)22/h6-9,11-12,14,22H,10H2,1-5H3,(H,20,24)(H,21,23)/b19-11+/t14-/m0/s1
InChIKeyKFNARAJQZNADCL-YRIIZNAFSA-N
XLogP2.78
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_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 N-[(2S)-1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate (CID 155294800) is tert-butyl N-[(2S)-1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/c1ccccc1O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is KFNARAJQZNADCL-YRIIZNAFSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12(2)10-14(20-17(24)25-18(3,4)5)16(23)21-19-11-13-8-6-7-9-15(13)22/h6-9,11-12,14,22H,10H2,1-5H3,(H,20,24)(H,21,23)/b19-11+/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 155294800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).