(2S)-2-(3-iodobenzoyl)piperidine-1-carboxylic acid

C13H14INO3 — CID 68672565

IUPAC(2S)-2-(3-iodobenzoyl)piperidine-1-carboxylic acid
SMILESO=C(c1cccc(I)c1)[C@@H]1CCCCN1C(=O)O
InChIInChI=1S/C13H14INO3/c14-10-5-3-4-9(8-10)12(16)11-6-1-2-7-15(11)13(17)18/h3-5,8,11H,1-2,6-7H2,(H,17,18)/t11-/m0/s1
InChIKeyWSOIJAVOHRYYBC-NSHDSACASA-N
MW359.16 g/mol
LogP3.01
Rot. Bonds2

About (2S)-2-(3-iodobenzoyl)piperidine-1-carboxylic acid

(2S)-2-(3-iodobenzoyl)piperidine-1-carboxylic acid (PubChem CID 68672565) has the molecular formula C13H14INO3 and a molecular weight of 359.16 g/mol. Its IUPAC name is (2S)-2-(3-iodobenzoyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-(3-iodobenzoyl)piperidine-1-carboxylic acid
PubChem CID68672565
Molecular FormulaC13H14INO3
Molecular Weight359.16 g/mol
Exact Mass359.00
IUPAC Name(2S)-2-(3-iodobenzoyl)piperidine-1-carboxylic acid
SMILESO=C(c1cccc(I)c1)[C@@H]1CCCCN1C(=O)O
InChIInChI=1S/C13H14INO3/c14-10-5-3-4-9(8-10)12(16)11-6-1-2-7-15(11)13(17)18/h3-5,8,11H,1-2,6-7H2,(H,17,18)/t11-/m0/s1
InChIKeyWSOIJAVOHRYYBC-NSHDSACASA-N
XLogP3.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(2S)-2-benzoylpyrrolidine-1-carbonyl]pyrrolidin-2-yl]-phenylmethanone
CID 176902068
N-cyclopropyl-1-(3-iodobenzoyl)pyrrolidine-2-carboxamide
CID 47158356
(2-benzoylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110394860
(3-iodophenyl)-(oxolan-3-yl)methanone
CID 114972035
[1-(3-methylbenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357636
[1-(3-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357642
[2-(2-chlorophenyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 63524414
tert-butyl 2-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxylate
CID 91384795
azetidin-1-yl-(3-iodophenyl)methanone
CID 58181602
2-[(3-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid
CID 175733290
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
2-(3-iodobenzoyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102890595

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-iodobenzoyl)piperidine-1-carboxylic acid?
The IUPAC name of (2S)-2-(3-iodobenzoyl)piperidine-1-carboxylic acid (CID 68672565) is (2S)-2-(3-iodobenzoyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-(3-iodobenzoyl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-(3-iodobenzoyl)piperidine-1-carboxylic acid is O=C(c1cccc(I)c1)[C@@H]1CCCCN1C(=O)O.
What is the InChIKey of (2S)-2-(3-iodobenzoyl)piperidine-1-carboxylic acid?
The InChIKey is WSOIJAVOHRYYBC-NSHDSACASA-N. The full InChI is InChI=1S/C13H14INO3/c14-10-5-3-4-9(8-10)12(16)11-6-1-2-7-15(11)13(17)18/h3-5,8,11H,1-2,6-7H2,(H,17,18)/t11-/m0/s1.
What are the key properties of (2S)-2-(3-iodobenzoyl)piperidine-1-carboxylic acid?
(2S)-2-(3-iodobenzoyl)piperidine-1-carboxylic acid has a molecular weight of 359.16 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-iodobenzoyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68672565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).