methyl (3S,4S)-3-[1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethyl]-4-methylhexanoate

C18H30BrN3O2 — CID 153448334

IUPACmethyl (3S,4S)-3-[1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethyl]-4-methylhexanoate
SMILESCC[C@H](C)[C@H](CC(=O)OC)C(C)N1C[C@@H](C)C[C@H]1c1ncc(Br)[nH]1
InChIInChI=1S/C18H30BrN3O2/c1-6-12(3)14(8-17(23)24-5)13(4)22-10-11(2)7-15(22)18-20-9-16(19)21-18/h9,11-15H,6-8,10H2,1-5H3,(H,20,21)/t11-,12-,13?,14-,15-/m0/s1
InChIKeyYRLLRJYNBLHNFF-CMTGQMGJSA-N
MW400.36 g/mol
LogP4.17
Rot. Bonds7

About methyl (3S,4S)-3-[1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethyl]-4-methylhexanoate

methyl (3S,4S)-3-[1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethyl]-4-methylhexanoate (PubChem CID 153448334) has the molecular formula C18H30BrN3O2 and a molecular weight of 400.36 g/mol. Its IUPAC name is methyl (3S,4S)-3-[1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethyl]-4-methylhexanoate.

Molecular Properties

Compound Namemethyl (3S,4S)-3-[1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethyl]-4-methylhexanoate
PubChem CID153448334
Molecular FormulaC18H30BrN3O2
Molecular Weight400.36 g/mol
Exact Mass399.15
IUPAC Namemethyl (3S,4S)-3-[1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethyl]-4-methylhexanoate
SMILESCC[C@H](C)[C@H](CC(=O)OC)C(C)N1C[C@@H](C)C[C@H]1c1ncc(Br)[nH]1
InChIInChI=1S/C18H30BrN3O2/c1-6-12(3)14(8-17(23)24-5)13(4)22-10-11(2)7-15(22)18-20-9-16(19)21-18/h9,11-15H,6-8,10H2,1-5H3,(H,20,21)/t11-,12-,13?,14-,15-/m0/s1
InChIKeyYRLLRJYNBLHNFF-CMTGQMGJSA-N
XLogP4.17
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S,4S)-3-[1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethyl]-4-methylhexanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-3-[1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethyl]-4-methylhexanoate?
The IUPAC name of methyl (3S,4S)-3-[1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethyl]-4-methylhexanoate (CID 153448334) is methyl (3S,4S)-3-[1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethyl]-4-methylhexanoate.
What is the SMILES notation for methyl (3S,4S)-3-[1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethyl]-4-methylhexanoate?
The canonical SMILES for methyl (3S,4S)-3-[1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethyl]-4-methylhexanoate is CC[C@H](C)[C@H](CC(=O)OC)C(C)N1C[C@@H](C)C[C@H]1c1ncc(Br)[nH]1.
What is the InChIKey of methyl (3S,4S)-3-[1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethyl]-4-methylhexanoate?
The InChIKey is YRLLRJYNBLHNFF-CMTGQMGJSA-N. The full InChI is InChI=1S/C18H30BrN3O2/c1-6-12(3)14(8-17(23)24-5)13(4)22-10-11(2)7-15(22)18-20-9-16(19)21-18/h9,11-15H,6-8,10H2,1-5H3,(H,20,21)/t11-,12-,13?,14-,15-/m0/s1.
What are the key properties of methyl (3S,4S)-3-[1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethyl]-4-methylhexanoate?
methyl (3S,4S)-3-[1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethyl]-4-methylhexanoate has a molecular weight of 400.36 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-3-[1-[(2S,4S)-2-(5-bromo-1H-imidazol-2-yl)-4-methylpyrrolidin-1-yl]ethyl]-4-methylhexanoate is sourced from PubChem (CID 153448334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).