tert-butyl 3-(1-iodophosphanyl-5-methylindazol-6-yl)oxypyrrolidine-1-carboxylate

C17H23IN3O3P — CID 155469029

IUPACtert-butyl 3-(1-iodophosphanyl-5-methylindazol-6-yl)oxypyrrolidine-1-carboxylate
SMILESCc1cc2cnn(PI)c2cc1OC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23IN3O3P/c1-11-7-12-9-19-21(25-18)14(12)8-15(11)23-13-5-6-20(10-13)16(22)24-17(2,3)4/h7-9,13,25H,5-6,10H2,1-4H3
InChIKeyDKYLETHSIFINEU-UHFFFAOYSA-N
MW475.27 g/mol
LogP4.52
Rot. Bonds3

About tert-butyl 3-(1-iodophosphanyl-5-methylindazol-6-yl)oxypyrrolidine-1-carboxylate

tert-butyl 3-(1-iodophosphanyl-5-methylindazol-6-yl)oxypyrrolidine-1-carboxylate (PubChem CID 155469029) has the molecular formula C17H23IN3O3P and a molecular weight of 475.27 g/mol. Its IUPAC name is tert-butyl 3-(1-iodophosphanyl-5-methylindazol-6-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-iodophosphanyl-5-methylindazol-6-yl)oxypyrrolidine-1-carboxylate
PubChem CID155469029
Molecular FormulaC17H23IN3O3P
Molecular Weight475.27 g/mol
Exact Mass475.05
IUPAC Nametert-butyl 3-(1-iodophosphanyl-5-methylindazol-6-yl)oxypyrrolidine-1-carboxylate
SMILESCc1cc2cnn(PI)c2cc1OC1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H23IN3O3P/c1-11-7-12-9-19-21(25-18)14(12)8-15(11)23-13-5-6-20(10-13)16(22)24-17(2,3)4/h7-9,13,25H,5-6,10H2,1-4H3
InChIKeyDKYLETHSIFINEU-UHFFFAOYSA-N
XLogP4.52
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.27
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 166611410
tert-butyl (3R)-3-(4-amino-2-methylphenoxy)pyrrolidine-1-carboxylate
CID 171624756
tert-butyl 3-[(3,5-dimethyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134495004
tert-butyl (3R)-3-(2,6-dimethylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 153376550
(3R)-3-[5-methyl-1-(oxan-2-yl)indazol-6-yl]oxypyrrolidine-1-carboxylic acid
CID 175149374
tert-butyl (3S)-3-[(6-amino-4-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 170725757
tert-butyl 3-[(3-chloro-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 172892748
tert-butyl 3-[(5-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 24902580
tert-butyl (3S)-3-[(5-methoxy-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 140872433
tert-butyl (3S)-3-[(2-methoxy-6-methyl-4-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 153376600
tert-butyl (3R)-3-pyridazin-3-yloxypyrrolidine-1-carboxylate
CID 129411647
tert-butyl 3-(2,3-dichlorophenoxy)pyrrolidine-1-carboxylate
CID 69451031

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-iodophosphanyl-5-methylindazol-6-yl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1-iodophosphanyl-5-methylindazol-6-yl)oxypyrrolidine-1-carboxylate (CID 155469029) is tert-butyl 3-(1-iodophosphanyl-5-methylindazol-6-yl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-iodophosphanyl-5-methylindazol-6-yl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1-iodophosphanyl-5-methylindazol-6-yl)oxypyrrolidine-1-carboxylate is Cc1cc2cnn(PI)c2cc1OC1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(1-iodophosphanyl-5-methylindazol-6-yl)oxypyrrolidine-1-carboxylate?
The InChIKey is DKYLETHSIFINEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IN3O3P/c1-11-7-12-9-19-21(25-18)14(12)8-15(11)23-13-5-6-20(10-13)16(22)24-17(2,3)4/h7-9,13,25H,5-6,10H2,1-4H3.
What are the key properties of tert-butyl 3-(1-iodophosphanyl-5-methylindazol-6-yl)oxypyrrolidine-1-carboxylate?
tert-butyl 3-(1-iodophosphanyl-5-methylindazol-6-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 475.27 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-iodophosphanyl-5-methylindazol-6-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 155469029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).