(2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate

C17H21INO4- — CID 11885504

IUPAC(2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2cccc(I)c2)C[C@H]1C(=O)[O-]
InChIInChI=1S/C17H22INO4/c1-17(2,3)23-16(22)19-10-12(9-14(19)15(20)21)7-11-5-4-6-13(18)8-11/h4-6,8,12,14H,7,9-10H2,1-3H3,(H,20,21)/p-1/t12-,14+/m1/s1
InChIKeyVQERMIXCSDCMKD-OCCSQVGLSA-M
MW430.26 g/mol
LogP2.21
Rot. Bonds3

About (2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate

(2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate (PubChem CID 11885504) has the molecular formula C17H21INO4- and a molecular weight of 430.26 g/mol. Its IUPAC name is (2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
PubChem CID11885504
Molecular FormulaC17H21INO4-
Molecular Weight430.26 g/mol
Exact Mass430.05
IUPAC Name(2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](Cc2cccc(I)c2)C[C@H]1C(=O)[O-]
InChIInChI=1S/C17H22INO4/c1-17(2,3)23-16(22)19-10-12(9-14(19)15(20)21)7-11-5-4-6-13(18)8-11/h4-6,8,12,14H,7,9-10H2,1-3H3,(H,20,21)/p-1/t12-,14+/m1/s1
InChIKeyVQERMIXCSDCMKD-OCCSQVGLSA-M
XLogP2.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2762044
(2S,4R)-4-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 11885486
(2S,4R)-4-[(2-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 11885503
(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
(2S)-4-[(3-cyanophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 165163506
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-3-phenylprop-2-enyl]pyrrolidine-2-carboxylate
CID 11885506
(2R,4S)-4-[(3,4-dichlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 98007178
(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 124633563
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2761972
(2S,5S)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90085923
(5R)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 154705485
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 53398310

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate (CID 11885504) is (2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H](Cc2cccc(I)c2)C[C@H]1C(=O)[O-].
What is the InChIKey of (2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
The InChIKey is VQERMIXCSDCMKD-OCCSQVGLSA-M. The full InChI is InChI=1S/C17H22INO4/c1-17(2,3)23-16(22)19-10-12(9-14(19)15(20)21)7-11-5-4-6-13(18)8-11/h4-6,8,12,14H,7,9-10H2,1-3H3,(H,20,21)/p-1/t12-,14+/m1/s1.
What are the key properties of (2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate?
(2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate has a molecular weight of 430.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11885504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).