ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate

C15H26INO4 — CID 18665884

IUPACditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H](CI)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26INO4/c1-14(2,3)20-12(18)11-7-10(8-16)9-17(11)13(19)21-15(4,5)6/h10-11H,7-9H2,1-6H3/t10-,11+/m1/s1
InChIKeyPVFRZGJSGKHOJT-MNOVXSKESA-N
MW411.28 g/mol
LogP3.39
Rot. Bonds2

About ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate

ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 18665884) has the molecular formula C15H26INO4 and a molecular weight of 411.28 g/mol. Its IUPAC name is ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID18665884
Molecular FormulaC15H26INO4
Molecular Weight411.28 g/mol
Exact Mass411.09
IUPAC Nameditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@H](CI)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26INO4/c1-14(2,3)20-12(18)11-7-10(8-16)9-17(11)13(19)21-15(4,5)6/h10-11H,7-9H2,1-6H3/t10-,11+/m1/s1
InChIKeyPVFRZGJSGKHOJT-MNOVXSKESA-N
XLogP3.39
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642
ditert-butyl 4-tert-butylpyrrolidine-1,2-dicarboxylate
CID 85428396
ditert-butyl (2S)-4-deuterio-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 140839785
1-O-tert-butyl 2-O-methyl 4-(2-aminoethyl)pyrrolidine-1,2-dicarboxylate
CID 118308470
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67085688
tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate
CID 90244791
(2S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86723602
(2R,4R)-4-(hydroxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 95180526
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 12709318
(2R,4S)-4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166638370
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate (CID 18665884) is ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@H](CI)CN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is PVFRZGJSGKHOJT-MNOVXSKESA-N. The full InChI is InChI=1S/C15H26INO4/c1-14(2,3)20-12(18)11-7-10(8-16)9-17(11)13(19)21-15(4,5)6/h10-11H,7-9H2,1-6H3/t10-,11+/m1/s1.
What are the key properties of ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate?
ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 411.28 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S,4S)-4-(iodomethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 18665884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).