methyl (2S,4S)-1-dodecyl-4-(4-iodophenoxy)pyrrolidine-2-carboxylate

C24H38INO3 — CID 86757129

IUPACmethyl (2S,4S)-1-dodecyl-4-(4-iodophenoxy)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCN1C[C@@H](Oc2ccc(I)cc2)C[C@H]1C(=O)OC
InChIInChI=1S/C24H38INO3/c1-3-4-5-6-7-8-9-10-11-12-17-26-19-22(18-23(26)24(27)28-2)29-21-15-13-20(25)14-16-21/h13-16,22-23H,3-12,17-19H2,1-2H3/t22-,23-/m0/s1
InChIKeyNYIXVQQRFJCQJE-GOTSBHOMSA-N
MW515.48 g/mol
LogP6.21
Rot. Bonds14

About methyl (2S,4S)-1-dodecyl-4-(4-iodophenoxy)pyrrolidine-2-carboxylate

methyl (2S,4S)-1-dodecyl-4-(4-iodophenoxy)pyrrolidine-2-carboxylate (PubChem CID 86757129) has the molecular formula C24H38INO3 and a molecular weight of 515.48 g/mol. Its IUPAC name is methyl (2S,4S)-1-dodecyl-4-(4-iodophenoxy)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-dodecyl-4-(4-iodophenoxy)pyrrolidine-2-carboxylate
PubChem CID86757129
Molecular FormulaC24H38INO3
Molecular Weight515.48 g/mol
Exact Mass515.19
IUPAC Namemethyl (2S,4S)-1-dodecyl-4-(4-iodophenoxy)pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCN1C[C@@H](Oc2ccc(I)cc2)C[C@H]1C(=O)OC
InChIInChI=1S/C24H38INO3/c1-3-4-5-6-7-8-9-10-11-12-17-26-19-22(18-23(26)24(27)28-2)29-21-15-13-20(25)14-16-21/h13-16,22-23H,3-12,17-19H2,1-2H3/t22-,23-/m0/s1
InChIKeyNYIXVQQRFJCQJE-GOTSBHOMSA-N
XLogP6.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.48
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 1-decyl-4-hydroxypyrrolidine-2-carboxylate
CID 115971596
(2S,4R)-4-phenoxy-1-propylpyrrolidine-2-carboxylic acid
CID 54775495
methyl 1-[3-(4-chlorophenoxy)propyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971584
[2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazol-1-yl] (2S,4R)-1-octyl-4-phenoxypyrrolidine-2-carboxylate
CID 67729464
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
1-O-tert-butyl 2-O-methyl (4S)-4-(4-fluorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 129043844
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
methyl 4-hydroxy-1-(4-hydroxybutyl)pyrrolidine-2-carboxylate
CID 112632967
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 18654598
1-O-tert-butyl 2-O-methyl (2R,4S)-4-phenoxypyrrolidine-1,2-dicarboxylate
CID 10639494
methyl 4-hydroxy-1-(3-methoxypropyl)pyrrolidine-2-carboxylate
CID 72691020
methyl (2S,4S)-1-[3-(2-acetamidophenoxy)-2-hydroxypropyl]-4-(4-chlorophenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 86759800

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-dodecyl-4-(4-iodophenoxy)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-dodecyl-4-(4-iodophenoxy)pyrrolidine-2-carboxylate (CID 86757129) is methyl (2S,4S)-1-dodecyl-4-(4-iodophenoxy)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-dodecyl-4-(4-iodophenoxy)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-dodecyl-4-(4-iodophenoxy)pyrrolidine-2-carboxylate is CCCCCCCCCCCCN1C[C@@H](Oc2ccc(I)cc2)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4S)-1-dodecyl-4-(4-iodophenoxy)pyrrolidine-2-carboxylate?
The InChIKey is NYIXVQQRFJCQJE-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H38INO3/c1-3-4-5-6-7-8-9-10-11-12-17-26-19-22(18-23(26)24(27)28-2)29-21-15-13-20(25)14-16-21/h13-16,22-23H,3-12,17-19H2,1-2H3/t22-,23-/m0/s1.
What are the key properties of methyl (2S,4S)-1-dodecyl-4-(4-iodophenoxy)pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-dodecyl-4-(4-iodophenoxy)pyrrolidine-2-carboxylate has a molecular weight of 515.48 g/mol, XLogP of 6.21, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-dodecyl-4-(4-iodophenoxy)pyrrolidine-2-carboxylate is sourced from PubChem (CID 86757129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).