benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate

C21H32INO4 — CID 177120737

IUPACbenzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate
SMILESCCCCO[C@@H]1[C@@H](OCCCC)CN(C(=O)OCc2ccccc2)[C@@H]1CI
InChIInChI=1S/C21H32INO4/c1-3-5-12-25-19-15-23(18(14-22)20(19)26-13-6-4-2)21(24)27-16-17-10-8-7-9-11-17/h7-11,18-20H,3-6,12-16H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeyVDJNQLITARCOAU-AABGKKOBSA-N
MW489.39 g/mol
LogP4.81
Rot. Bonds11

About benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate

benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate (PubChem CID 177120737) has the molecular formula C21H32INO4 and a molecular weight of 489.39 g/mol. Its IUPAC name is benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate
PubChem CID177120737
Molecular FormulaC21H32INO4
Molecular Weight489.39 g/mol
Exact Mass489.14
IUPAC Namebenzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate
SMILESCCCCO[C@@H]1[C@@H](OCCCC)CN(C(=O)OCc2ccccc2)[C@@H]1CI
InChIInChI=1S/C21H32INO4/c1-3-5-12-25-19-15-23(18(14-22)20(19)26-13-6-4-2)21(24)27-16-17-10-8-7-9-11-17/h7-11,18-20H,3-6,12-16H2,1-2H3/t18-,19+,20+/m1/s1
InChIKeyVDJNQLITARCOAU-AABGKKOBSA-N
XLogP4.81
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865
benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017
benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 101009575
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
butyl (2R)-2-phenylmethoxypyrrolidine-1-carboxylate
CID 150470163
butyl 2-formyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 156500442
benzyl (2S,3S,4R)-2-(cyanomethyl)-4-methoxy-3-methylpyrrolidine-1-carboxylate
CID 140741847
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dipropyl benzene-1,2-dicarboxylate
CID 158248941
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl (2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58908385
benzyl (2S,3R,4R)-3,4-dihydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 11610121
benzyl (2R,6R)-2,6-bis(iodomethyl)morpholine-4-carboxylate
CID 99564646

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate (CID 177120737) is benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate is CCCCO[C@@H]1[C@@H](OCCCC)CN(C(=O)OCc2ccccc2)[C@@H]1CI.
What is the InChIKey of benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate?
The InChIKey is VDJNQLITARCOAU-AABGKKOBSA-N. The full InChI is InChI=1S/C21H32INO4/c1-3-5-12-25-19-15-23(18(14-22)20(19)26-13-6-4-2)21(24)27-16-17-10-8-7-9-11-17/h7-11,18-20H,3-6,12-16H2,1-2H3/t18-,19+,20+/m1/s1.
What are the key properties of benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate?
benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate has a molecular weight of 489.39 g/mol, XLogP of 4.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177120737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).