ethyl 1-(iodomethyl)pyrrolidine-3-carboxylate

C8H14INO2 — CID 151996318

IUPACethyl 1-(iodomethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(CI)C1
InChIInChI=1S/C8H14INO2/c1-2-12-8(11)7-3-4-10(5-7)6-9/h7H,2-6H2,1H3
InChIKeyUFTBCMWOBIVWQO-UHFFFAOYSA-N
MW283.11 g/mol
LogP1.26
Rot. Bonds3

About ethyl 1-(iodomethyl)pyrrolidine-3-carboxylate

ethyl 1-(iodomethyl)pyrrolidine-3-carboxylate (PubChem CID 151996318) has the molecular formula C8H14INO2 and a molecular weight of 283.11 g/mol. Its IUPAC name is ethyl 1-(iodomethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(iodomethyl)pyrrolidine-3-carboxylate
PubChem CID151996318
Molecular FormulaC8H14INO2
Molecular Weight283.11 g/mol
Exact Mass283.01
IUPAC Nameethyl 1-(iodomethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(CI)C1
InChIInChI=1S/C8H14INO2/c1-2-12-8(11)7-3-4-10(5-7)6-9/h7H,2-6H2,1H3
InChIKeyUFTBCMWOBIVWQO-UHFFFAOYSA-N
XLogP1.26
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.11
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2-amino-2-oxoethyl)pyrrolidine-3-carboxylate
CID 175556675
ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-methylpyrrolidine-3-carboxylate
CID 21202735
ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;dihydrochloride
CID 46172885
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174
ethyl 1-[2-(4-iodopiperazin-1-yl)ethyl]piperidine-4-carboxylate
CID 144962699
ethyl (3R)-1-(cyclopropylmethyl)piperidine-3-carboxylate
CID 81338188
1-[2-(4-ethoxycarbonylpiperidin-1-yl)ethyl]piperidine-4-carboxylic acid
CID 172515768
hydroxymethyl 1-ethylpyrrolidine-3-carboxylate;hydrochloride
CID 175341292
2-[(3S)-3-ethoxycarbonylpiperidin-1-yl]acetic acid
CID 52903753
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
CID 143159635

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(iodomethyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(iodomethyl)pyrrolidine-3-carboxylate (CID 151996318) is ethyl 1-(iodomethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(iodomethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(iodomethyl)pyrrolidine-3-carboxylate is CCOC(=O)C1CCN(CI)C1.
What is the InChIKey of ethyl 1-(iodomethyl)pyrrolidine-3-carboxylate?
The InChIKey is UFTBCMWOBIVWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14INO2/c1-2-12-8(11)7-3-4-10(5-7)6-9/h7H,2-6H2,1H3.
What are the key properties of ethyl 1-(iodomethyl)pyrrolidine-3-carboxylate?
ethyl 1-(iodomethyl)pyrrolidine-3-carboxylate has a molecular weight of 283.11 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(iodomethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 151996318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).