[(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate

C17H30INO2 — CID 25187608

IUPAC[(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate
SMILESCCCC[C@@H](CCCCC/C=C/I)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C17H30INO2/c1-2-3-10-15(11-7-5-4-6-8-13-18)21-17(20)16-12-9-14-19-16/h8,13,15-16,19H,2-7,9-12,14H2,1H3/b13-8+/t15-,16-/m0/s1
InChIKeyNQKOCOAMGGQNIH-UKVVFRCISA-N
MW407.34 g/mol
LogP4.74
Rot. Bonds11

About [(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate

[(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 25187608) has the molecular formula C17H30INO2 and a molecular weight of 407.34 g/mol. Its IUPAC name is [(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate
PubChem CID25187608
Molecular FormulaC17H30INO2
Molecular Weight407.34 g/mol
Exact Mass407.13
IUPAC Name[(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate
SMILESCCCC[C@@H](CCCCC/C=C/I)OC(=O)[C@@H]1CCCN1
InChIInChI=1S/C17H30INO2/c1-2-3-10-15(11-7-5-4-6-8-13-18)21-17(20)16-12-9-14-19-16/h8,13,15-16,19H,2-7,9-12,14H2,1H3/b13-8+/t15-,16-/m0/s1
InChIKeyNQKOCOAMGGQNIH-UKVVFRCISA-N
XLogP4.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

tetradecan-7-yl piperidine-2-carboxylate
CID 167096260
(8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate
CID 176905476
[(3R)-1-(6,6-dioctoxyhexanoyloxy)pentadecan-3-yl] (2R)-pyrrolidine-2-carboxylate
CID 125471378
1,3-diethoxypropan-2-yl (2S)-piperidine-2-carboxylate
CID 59049625
hexadecan-8-yl piperidine-3-carboxylate
CID 129288016
heptyl pyrrolidine-2-carboxylate
CID 14777077
decanoyl (2S)-pyrrolidine-2-carboxylate
CID 89052284
pentan-2-yl piperidine-2-carboxylate
CID 102982469
tetradecanoyl (2R)-pyrrolidine-2-carboxylate
CID 90102805
2-methyl-1-pyrrolidin-2-yloctan-1-one
CID 170267083
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
1-ethoxypropan-2-yl (2S)-pyrrolidine-2-carboxylate
CID 103489156

Frequently Asked Questions

What is the IUPAC name of [(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate (CID 25187608) is [(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate is CCCC[C@@H](CCCCC/C=C/I)OC(=O)[C@@H]1CCCN1.
What is the InChIKey of [(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is NQKOCOAMGGQNIH-UKVVFRCISA-N. The full InChI is InChI=1S/C17H30INO2/c1-2-3-10-15(11-7-5-4-6-8-13-18)21-17(20)16-12-9-14-19-16/h8,13,15-16,19H,2-7,9-12,14H2,1H3/b13-8+/t15-,16-/m0/s1.
What are the key properties of [(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate?
[(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 407.34 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5S)-12-iodododec-11-en-5-yl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 25187608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).