(2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid

C14H18INO2 — CID 122513464

IUPAC(2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](c1ccccc1)N1CC[C@@H](CI)[C@H]1C(=O)O
InChIInChI=1S/C14H18INO2/c1-10(11-5-3-2-4-6-11)16-8-7-12(9-15)13(16)14(17)18/h2-6,10,12-13H,7-9H2,1H3,(H,17,18)/t10-,12-,13-/m0/s1
InChIKeyFTHFXLYYRSHWDD-DRZSPHRISA-N
MW359.21 g/mol
LogP2.96
Rot. Bonds4

About (2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid

(2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid (PubChem CID 122513464) has the molecular formula C14H18INO2 and a molecular weight of 359.21 g/mol. Its IUPAC name is (2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid
PubChem CID122513464
Molecular FormulaC14H18INO2
Molecular Weight359.21 g/mol
Exact Mass359.04
IUPAC Name(2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](c1ccccc1)N1CC[C@@H](CI)[C@H]1C(=O)O
InChIInChI=1S/C14H18INO2/c1-10(11-5-3-2-4-6-11)16-8-7-12(9-15)13(16)14(17)18/h2-6,10,12-13H,7-9H2,1H3,(H,17,18)/t10-,12-,13-/m0/s1
InChIKeyFTHFXLYYRSHWDD-DRZSPHRISA-N
XLogP2.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.21
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-ethyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 123702124
(2R)-1-[(1R)-1-phenylethyl]azetidine-2-carboxylic acid
CID 21308199
methyl 3-(methoxymethyl)-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 76664588
ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 175772723
1-[1-(4-chlorophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786963
1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786474
benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 77462570
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203
[(2R,3S)-3-benzyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]methanol
CID 11254918
1-[1-(1-phenylethyl)pyrrolidin-2-yl]propan-2-one
CID 79546242
1-[1-(4-iodophenyl)ethyl]-2-methylpiperidine-4-carboxylic acid
CID 114083273
1-(1-phenylethyl)azetidine-3-carboxylic acid
CID 65071589

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid (CID 122513464) is (2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid is C[C@@H](c1ccccc1)N1CC[C@@H](CI)[C@H]1C(=O)O.
What is the InChIKey of (2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FTHFXLYYRSHWDD-DRZSPHRISA-N. The full InChI is InChI=1S/C14H18INO2/c1-10(11-5-3-2-4-6-11)16-8-7-12(9-15)13(16)14(17)18/h2-6,10,12-13H,7-9H2,1H3,(H,17,18)/t10-,12-,13-/m0/s1.
What are the key properties of (2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid?
(2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 359.21 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(iodomethyl)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122513464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).