methyl N-[(2S,3S)-1-[2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate

C15H22BrN3O3 — CID 91077200

IUPACmethyl N-[(2S,3S)-1-[2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC)C(=O)NNCc1ccc(Br)cc1
InChIInChI=1S/C15H22BrN3O3/c1-4-10(2)13(18-15(21)22-3)14(20)19-17-9-11-5-7-12(16)8-6-11/h5-8,10,13,17H,4,9H2,1-3H3,(H,18,21)(H,19,20)/t10-,13-/m0/s1
InChIKeyGLXPQWPCGSGAIR-GWCFXTLKSA-N
MW372.26 g/mol
LogP2.34
Rot. Bonds7

About methyl N-[(2S,3S)-1-[2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate

methyl N-[(2S,3S)-1-[2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 91077200) has the molecular formula C15H22BrN3O3 and a molecular weight of 372.26 g/mol. Its IUPAC name is methyl N-[(2S,3S)-1-[2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,3S)-1-[2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID91077200
Molecular FormulaC15H22BrN3O3
Molecular Weight372.26 g/mol
Exact Mass371.08
IUPAC Namemethyl N-[(2S,3S)-1-[2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC)C(=O)NNCc1ccc(Br)cc1
InChIInChI=1S/C15H22BrN3O3/c1-4-10(2)13(18-15(21)22-3)14(20)19-17-9-11-5-7-12(16)8-6-11/h5-8,10,13,17H,4,9H2,1-3H3,(H,18,21)(H,19,20)/t10-,13-/m0/s1
InChIKeyGLXPQWPCGSGAIR-GWCFXTLKSA-N
XLogP2.34
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[(2S,3S)-1-[2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S,3S)-1-(2-benzylhydrazinyl)-3-methyl-1-oxopentan-2-yl]carbamate
CID 90904917
[(2S,3S)-1-(2-benzylhydrazinyl)-3-methyl-1-oxopentan-2-yl]carbamic acid
CID 68685259
methyl N-[(2S)-3-methyl-1-oxo-1-[2-[(4-phenylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate
CID 70075865
methyl N-[(3S)-2-[2-[(4-bromophenyl)methyl]hydrazinyl]-4,4-dimethylpent-1-en-3-yl]carbamate
CID 89192567
[(4-bromophenyl)methylamino]urea
CID 170288364
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
2-[[(4-bromophenyl)methyl-methylcarbamoyl]amino]-3-methylpentanoic acid
CID 61415366
(2S,3R)-2-(carbamoylamino)-3-methyl-N-[(4-methylphenyl)methyl]pentanamide
CID 2671676
ethyl N-[1-[1-(4-bromophenyl)propan-2-ylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 55848909
methyl 2-[1-(4-bromophenyl)ethylamino]-3-methylpentanoate
CID 43732334
2-[(4-bromophenyl)methylamino]-N-pentan-3-ylacetamide
CID 54957107
[(2S,3S)-1-[2-[(4-fluorophenyl)methylcarbamothioyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]urea
CID 8942230

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,3S)-1-[2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S,3S)-1-[2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 91077200) is methyl N-[(2S,3S)-1-[2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,3S)-1-[2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S,3S)-1-[2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)NNCc1ccc(Br)cc1.
What is the InChIKey of methyl N-[(2S,3S)-1-[2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is GLXPQWPCGSGAIR-GWCFXTLKSA-N. The full InChI is InChI=1S/C15H22BrN3O3/c1-4-10(2)13(18-15(21)22-3)14(20)19-17-9-11-5-7-12(16)8-6-11/h5-8,10,13,17H,4,9H2,1-3H3,(H,18,21)(H,19,20)/t10-,13-/m0/s1.
What are the key properties of methyl N-[(2S,3S)-1-[2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate?
methyl N-[(2S,3S)-1-[2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 372.26 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,3S)-1-[2-[(4-bromophenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 91077200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).