tert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate

C15H21IN2O3 — CID 156738688

IUPACtert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
SMILESCc1cc(O[C@@H]2C[C@H](I)N(C(=O)OC(C)(C)C)C2)ccn1
InChIInChI=1S/C15H21IN2O3/c1-10-7-11(5-6-17-10)20-12-8-13(16)18(9-12)14(19)21-15(2,3)4/h5-7,12-13H,8-9H2,1-4H3/t12-,13-/m1/s1
InChIKeyMDGXVDZIMUGXJL-CHWSQXEVSA-N
MW404.25 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate (PubChem CID 156738688) has the molecular formula C15H21IN2O3 and a molecular weight of 404.25 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
PubChem CID156738688
Molecular FormulaC15H21IN2O3
Molecular Weight404.25 g/mol
Exact Mass404.06
IUPAC Nametert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
SMILESCc1cc(O[C@@H]2C[C@H](I)N(C(=O)OC(C)(C)C)C2)ccn1
InChIInChI=1S/C15H21IN2O3/c1-10-7-11(5-6-17-10)20-12-8-13(16)18(9-12)14(19)21-15(2,3)4/h5-7,12-13H,8-9H2,1-4H3/t12-,13-/m1/s1
InChIKeyMDGXVDZIMUGXJL-CHWSQXEVSA-N
XLogP3.54
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.25
LogP ≤ 53.54
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
(2S,4S)-4-(3-iodophenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192613
tert-butyl (3S)-3-[[2-(hydroxymethyl)-4-pyridinyl]oxy]pyrrolidine-1-carboxylate
CID 166114212
methyl 4-[(2S,4S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyridine-2-carboxylate
CID 164602078
tert-butyl 3-[difluoro-(2-methyl-4-pyridinyl)methyl]azetidine-1-carboxylate
CID 162385881
tert-butyl (2S,4R)-4-(3-aminophenoxy)-2-[(3-aminophenoxy)methyl]pyrrolidine-1-carboxylate
CID 90179003
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridin-3-yloxypyrrolidine-2-carboxylic acid
CID 24902608
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(2-methyl-3-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 24902741
tert-butyl (2S,5R)-2-methyl-5-[(2-methyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 163906007
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyrimidin-2-yloxypyrrolidine-2-carboxylic acid
CID 24902615
(2S,4S)-4-(4-chloro-3,5-dimethylphenoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 26192643
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate (CID 156738688) is tert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate is Cc1cc(O[C@@H]2C[C@H](I)N(C(=O)OC(C)(C)C)C2)ccn1.
What is the InChIKey of tert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate?
The InChIKey is MDGXVDZIMUGXJL-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H21IN2O3/c1-10-7-11(5-6-17-10)20-12-8-13(16)18(9-12)14(19)21-15(2,3)4/h5-7,12-13H,8-9H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate has a molecular weight of 404.25 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-iodo-4-[(2-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156738688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).