[(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate

C14H23IN2O3 — CID 169181916

IUPAC[(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate
SMILESO=C(OC[C@H]1CC[C@@]2(COI)CCCN12)N1CCCC1
InChIInChI=1S/C14H23IN2O3/c15-20-11-14-5-3-9-17(14)12(4-6-14)10-19-13(18)16-7-1-2-8-16/h12H,1-11H2/t12-,14-/m1/s1
InChIKeyJWMKFPDPJGZNSL-TZMCWYRMSA-N
MW394.25 g/mol
LogP2.58
Rot. Bonds4

About [(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate

[(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate (PubChem CID 169181916) has the molecular formula C14H23IN2O3 and a molecular weight of 394.25 g/mol. Its IUPAC name is [(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name[(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate
PubChem CID169181916
Molecular FormulaC14H23IN2O3
Molecular Weight394.25 g/mol
Exact Mass394.08
IUPAC Name[(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate
SMILESO=C(OC[C@H]1CC[C@@]2(COI)CCCN12)N1CCCC1
InChIInChI=1S/C14H23IN2O3/c15-20-11-14-5-3-9-17(14)12(4-6-14)10-19-13(18)16-7-1-2-8-16/h12H,1-11H2/t12-,14-/m1/s1
InChIKeyJWMKFPDPJGZNSL-TZMCWYRMSA-N
XLogP2.58
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 52.58
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

[(3R)-8-(methoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-ethylpiperazine-1-carboxylate
CID 169000360
[(3R,8R)-8-(2-methylpropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl morpholine-4-carboxylate
CID 176748028
[(3R,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methylcarbamate
CID 166533142
[8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-tert-butyl-2-methylpiperazine-1-carboxylate
CID 176799935
[(3S,8S)-8-(propan-2-yloxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-methyl-N-(trifluoromethyl)carbamate
CID 170368827
[(3S,8S)-3-(cyclopropylmethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol
CID 175977298
cyclohexylmethyl pyrrolidine-1-carboxylate
CID 85230627
[(3R,8R)-3-(pyrrolidin-1-ylmethoxymethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methanol;hydrofluoride
CID 177009113
[(3S,8R)-8-(ethoxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanamine
CID 177217439
[(3S,8R)-8-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-decyl-N-methylcarbamate
CID 175977717
[(3S)-8-(3-propan-2-yloxypropyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N,N-dimethylcarbamate
CID 167196751
2-[2-[[(3R)-8-[(2-methylpropan-2-yl)oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxycarbonylamino]ethoxy]ethyl 2,2-dimethylpropanoate
CID 169289833

Frequently Asked Questions

What is the IUPAC name of [(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate?
The IUPAC name of [(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate (CID 169181916) is [(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate.
What is the SMILES notation for [(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate?
The canonical SMILES for [(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate is O=C(OC[C@H]1CC[C@@]2(COI)CCCN12)N1CCCC1.
What is the InChIKey of [(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate?
The InChIKey is JWMKFPDPJGZNSL-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H23IN2O3/c15-20-11-14-5-3-9-17(14)12(4-6-14)10-19-13(18)16-7-1-2-8-16/h12H,1-11H2/t12-,14-/m1/s1.
What are the key properties of [(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate?
[(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate has a molecular weight of 394.25 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8R)-8-(iodooxymethyl)-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 169181916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).