tert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

C20H27N3O4 — CID 46859450

IUPACtert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/C1=Cc2ccccc2OC1
InChIInChI=1S/C20H27N3O4/c1-13(2)17(22-19(25)27-20(3,4)5)18(24)23-21-11-14-10-15-8-6-7-9-16(15)26-12-14/h6-11,13,17H,12H2,1-5H3,(H,22,25)(H,23,24)/b21-11+/t17-/m1/s1
InChIKeyFEIAUMVEEDIHDA-LASGFXPTSA-N
MW373.45 g/mol
LogP3.11
Rot. Bonds5

About tert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 46859450) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID46859450
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Nametert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/C1=Cc2ccccc2OC1
InChIInChI=1S/C20H27N3O4/c1-13(2)17(22-19(25)27-20(3,4)5)18(24)23-21-11-14-10-15-8-6-7-9-16(15)26-12-14/h6-11,13,17H,12H2,1-5H3,(H,22,25)(H,23,24)/b21-11+/t17-/m1/s1
InChIKeyFEIAUMVEEDIHDA-LASGFXPTSA-N
XLogP3.11
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]azanium chloride
CID 44662181
tert-butyl N-[(2R)-1-(2,3-dihydro-1H-inden-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 97354698
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110677956
tert-butyl N-[(2S)-1-[[(1S)-2-hydroxy-1-phenylethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101201490
tert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate
CID 51553758
methyl 2-(2H-chromene-3-carbonylamino)-3-methylbutanoate
CID 75856990
tert-butyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-(2-phenylhydrazinyl)propan-2-yl]amino]butan-2-yl]carbamate
CID 11047099
tert-butyl N-(3-methyl-1-oxo-1-phenylbutan-2-yl)carbamate
CID 15743702
tert-butyl N-[(2S)-1-(4-iodoanilino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 102474491
tert-butyl N-[(2S)-3-hydroxy-1-[(2E)-2-[(2-nitrophenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 71594176
tert-butyl N-[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 74082031

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 46859450) is tert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N/N=C/C1=Cc2ccccc2OC1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FEIAUMVEEDIHDA-LASGFXPTSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-13(2)17(22-19(25)27-20(3,4)5)18(24)23-21-11-14-10-15-8-6-7-9-16(15)26-12-14/h6-11,13,17H,12H2,1-5H3,(H,22,25)(H,23,24)/b21-11+/t17-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 373.45 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 46859450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).