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

C16H24BrN3O2 — CID 89192567

IUPACmethyl N-[(3S)-2-[2-[(4-bromophenyl)methyl]hydrazinyl]-4,4-dimethylpent-1-en-3-yl]carbamate
SMILESC=C(NNCc1ccc(Br)cc1)[C@@H](NC(=O)OC)C(C)(C)C
InChIInChI=1S/C16H24BrN3O2/c1-11(14(16(2,3)4)19-15(21)22-5)20-18-10-12-6-8-13(17)9-7-12/h6-9,14,18,20H,1,10H2,2-5H3,(H,19,21)/t14-/m1/s1
InChIKeyZOSAAMRJQHWMAN-CQSZACIVSA-N
MW370.29 g/mol
LogP3.33
Rot. Bonds6

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

methyl N-[(3S)-2-[2-[(4-bromophenyl)methyl]hydrazinyl]-4,4-dimethylpent-1-en-3-yl]carbamate (PubChem CID 89192567) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is methyl N-[(3S)-2-[2-[(4-bromophenyl)methyl]hydrazinyl]-4,4-dimethylpent-1-en-3-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3S)-2-[2-[(4-bromophenyl)methyl]hydrazinyl]-4,4-dimethylpent-1-en-3-yl]carbamate
PubChem CID89192567
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC Namemethyl N-[(3S)-2-[2-[(4-bromophenyl)methyl]hydrazinyl]-4,4-dimethylpent-1-en-3-yl]carbamate
SMILESC=C(NNCc1ccc(Br)cc1)[C@@H](NC(=O)OC)C(C)(C)C
InChIInChI=1S/C16H24BrN3O2/c1-11(14(16(2,3)4)19-15(21)22-5)20-18-10-12-6-8-13(17)9-7-12/h6-9,14,18,20H,1,10H2,2-5H3,(H,19,21)/t14-/m1/s1
InChIKeyZOSAAMRJQHWMAN-CQSZACIVSA-N
XLogP3.33
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S)-2-[2-[(4-bromophenyl)methyl]hydrazinyl]-4,4-dimethylpent-1-en-3-yl]carbamate?
The IUPAC name of methyl N-[(3S)-2-[2-[(4-bromophenyl)methyl]hydrazinyl]-4,4-dimethylpent-1-en-3-yl]carbamate (CID 89192567) is methyl N-[(3S)-2-[2-[(4-bromophenyl)methyl]hydrazinyl]-4,4-dimethylpent-1-en-3-yl]carbamate.
What is the SMILES notation for methyl N-[(3S)-2-[2-[(4-bromophenyl)methyl]hydrazinyl]-4,4-dimethylpent-1-en-3-yl]carbamate?
The canonical SMILES for methyl N-[(3S)-2-[2-[(4-bromophenyl)methyl]hydrazinyl]-4,4-dimethylpent-1-en-3-yl]carbamate is C=C(NNCc1ccc(Br)cc1)[C@@H](NC(=O)OC)C(C)(C)C.
What is the InChIKey of methyl N-[(3S)-2-[2-[(4-bromophenyl)methyl]hydrazinyl]-4,4-dimethylpent-1-en-3-yl]carbamate?
The InChIKey is ZOSAAMRJQHWMAN-CQSZACIVSA-N. The full InChI is InChI=1S/C16H24BrN3O2/c1-11(14(16(2,3)4)19-15(21)22-5)20-18-10-12-6-8-13(17)9-7-12/h6-9,14,18,20H,1,10H2,2-5H3,(H,19,21)/t14-/m1/s1.
What are the key properties of methyl N-[(3S)-2-[2-[(4-bromophenyl)methyl]hydrazinyl]-4,4-dimethylpent-1-en-3-yl]carbamate?
methyl N-[(3S)-2-[2-[(4-bromophenyl)methyl]hydrazinyl]-4,4-dimethylpent-1-en-3-yl]carbamate has a molecular weight of 370.29 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3S)-2-[2-[(4-bromophenyl)methyl]hydrazinyl]-4,4-dimethylpent-1-en-3-yl]carbamate is sourced from PubChem (CID 89192567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).