tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate

C16H22INO3 — CID 145006153

IUPACtert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(O)c1ccc(I)cc1
InChIInChI=1S/C16H22INO3/c1-16(2,3)21-15(20)18-10-4-5-13(18)14(19)11-6-8-12(17)9-7-11/h6-9,13-14,19H,4-5,10H2,1-3H3
InChIKeyAZJSGDVPWLDWER-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.72
Rot. Bonds2

About tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 145006153) has the molecular formula C16H22INO3 and a molecular weight of 403.26 g/mol. Its IUPAC name is tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID145006153
Molecular FormulaC16H22INO3
Molecular Weight403.26 g/mol
Exact Mass403.06
IUPAC Nametert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(O)c1ccc(I)cc1
InChIInChI=1S/C16H22INO3/c1-16(2,3)21-15(20)18-10-4-5-13(18)14(19)11-6-8-12(17)9-7-11/h6-9,13-14,19H,4-5,10H2,1-3H3
InChIKeyAZJSGDVPWLDWER-UHFFFAOYSA-N
XLogP3.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 21106393
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CID 76821897
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tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
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tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
tert-butyl 2-(1-hydroxy-1-phenylpropan-2-yl)piperidine-1-carboxylate
CID 103724645
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
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tert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate
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tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424
tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 175344091
tert-butyl (2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylate
CID 102477716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate (CID 145006153) is tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(O)c1ccc(I)cc1.
What is the InChIKey of tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is AZJSGDVPWLDWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22INO3/c1-16(2,3)21-15(20)18-10-4-5-13(18)14(19)11-6-8-12(17)9-7-11/h6-9,13-14,19H,4-5,10H2,1-3H3.
What are the key properties of tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 403.26 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 145006153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).