methyl (3R,4S)-1-benzyl-4-(iodomethyl)-3-pentylpyrrolidine-3-carboxylate

C19H28INO2 — CID 101414762

IUPACmethyl (3R,4S)-1-benzyl-4-(iodomethyl)-3-pentylpyrrolidine-3-carboxylate
SMILESCCCCC[C@]1(C(=O)OC)CN(Cc2ccccc2)C[C@H]1CI
InChIInChI=1S/C19H28INO2/c1-3-4-8-11-19(18(22)23-2)15-21(14-17(19)12-20)13-16-9-6-5-7-10-16/h5-7,9-10,17H,3-4,8,11-15H2,1-2H3/t17-,19+/m1/s1
InChIKeyBBROTDDDZUTFCD-MJGOQNOKSA-N
MW429.34 g/mol
LogP4.29
Rot. Bonds8

About methyl (3R,4S)-1-benzyl-4-(iodomethyl)-3-pentylpyrrolidine-3-carboxylate

methyl (3R,4S)-1-benzyl-4-(iodomethyl)-3-pentylpyrrolidine-3-carboxylate (PubChem CID 101414762) has the molecular formula C19H28INO2 and a molecular weight of 429.34 g/mol. Its IUPAC name is methyl (3R,4S)-1-benzyl-4-(iodomethyl)-3-pentylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-1-benzyl-4-(iodomethyl)-3-pentylpyrrolidine-3-carboxylate
PubChem CID101414762
Molecular FormulaC19H28INO2
Molecular Weight429.34 g/mol
Exact Mass429.12
IUPAC Namemethyl (3R,4S)-1-benzyl-4-(iodomethyl)-3-pentylpyrrolidine-3-carboxylate
SMILESCCCCC[C@]1(C(=O)OC)CN(Cc2ccccc2)C[C@H]1CI
InChIInChI=1S/C19H28INO2/c1-3-4-8-11-19(18(22)23-2)15-21(14-17(19)12-20)13-16-9-6-5-7-10-16/h5-7,9-10,17H,3-4,8,11-15H2,1-2H3/t17-,19+/m1/s1
InChIKeyBBROTDDDZUTFCD-MJGOQNOKSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,4S)-1,3-dibenzyl-4-methylpyrrolidine-3-carboxylate
CID 101214366
methyl (3S,4S)-1-benzyl-3,4-dimethylpyrrolidine-3-carboxylate
CID 135055291
methyl (1R,5S)-3-benzyl-3-azabicyclo[3.2.0]heptane-1-carboxylate
CID 129499579
methyl (2S,6R)-4-benzyl-4-azatricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-2-carboxylate
CID 57227424
methyl (3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 172908460
ethyl (3S,4R)-1-benzyl-3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylate
CID 155697948
methyl 1-(4-benzylpiperazin-1-yl)cyclopropane-1-carboxylate
CID 164519909
methyl (3S)-1-benzyl-5,5-difluoropiperidine-3-carboxylate
CID 97357046
diethyl 1-benzyl-3-methylpyrrolidine-3,4-dicarboxylate
CID 70324739
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328
[(8R)-5-benzyl-8-methyl-5-azaspiro[2.5]octan-7-yl]carbamic acid
CID 20792051
hydroxylamine;methyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 143488487

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-1-benzyl-4-(iodomethyl)-3-pentylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-1-benzyl-4-(iodomethyl)-3-pentylpyrrolidine-3-carboxylate (CID 101414762) is methyl (3R,4S)-1-benzyl-4-(iodomethyl)-3-pentylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-1-benzyl-4-(iodomethyl)-3-pentylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-1-benzyl-4-(iodomethyl)-3-pentylpyrrolidine-3-carboxylate is CCCCC[C@]1(C(=O)OC)CN(Cc2ccccc2)C[C@H]1CI.
What is the InChIKey of methyl (3R,4S)-1-benzyl-4-(iodomethyl)-3-pentylpyrrolidine-3-carboxylate?
The InChIKey is BBROTDDDZUTFCD-MJGOQNOKSA-N. The full InChI is InChI=1S/C19H28INO2/c1-3-4-8-11-19(18(22)23-2)15-21(14-17(19)12-20)13-16-9-6-5-7-10-16/h5-7,9-10,17H,3-4,8,11-15H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of methyl (3R,4S)-1-benzyl-4-(iodomethyl)-3-pentylpyrrolidine-3-carboxylate?
methyl (3R,4S)-1-benzyl-4-(iodomethyl)-3-pentylpyrrolidine-3-carboxylate has a molecular weight of 429.34 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-1-benzyl-4-(iodomethyl)-3-pentylpyrrolidine-3-carboxylate is sourced from PubChem (CID 101414762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).