(3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid

C16H18INO3 — CID 120979048

IUPAC(3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1cccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c1I
InChIInChI=1S/C16H18INO3/c1-9-3-2-4-11(14(9)17)15(19)18-7-12(10-5-6-10)13(8-18)16(20)21/h2-4,10,12-13H,5-8H2,1H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyUWTHCDVIIWQSHF-OLZOCXBDSA-N
MW399.23 g/mol
LogP2.78
Rot. Bonds3

About (3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid

(3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 120979048) has the molecular formula C16H18INO3 and a molecular weight of 399.23 g/mol. Its IUPAC name is (3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID120979048
Molecular FormulaC16H18INO3
Molecular Weight399.23 g/mol
Exact Mass399.03
IUPAC Name(3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1cccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c1I
InChIInChI=1S/C16H18INO3/c1-9-3-2-4-11(14(9)17)15(19)18-7-12(10-5-6-10)13(8-18)16(20)21/h2-4,10,12-13H,5-8H2,1H3,(H,20,21)/t12-,13+/m1/s1
InChIKeyUWTHCDVIIWQSHF-OLZOCXBDSA-N
XLogP2.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.23
LogP ≤ 52.78
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

(3R,4R)-4-cyclopropyl-1-(4-methylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978925
(3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978142
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-iodo-3-methylphenyl)methanone;hydrochloride
CID 120659553
(3R,4R)-4-cyclopropyl-1-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978795
(3R,4R)-4-cyclopropyl-1-(2-propan-2-yloxybenzoyl)pyrrolidine-3-carboxylic acid
CID 120979234
(3-amino-4-methylpiperidin-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 114029419
(3R,4R)-4-cyclopropyl-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 120978167
(4,4-dimethylpiperidin-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 103639314
(4-ethyl-3-methylpiperazin-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 103846837
(3R,4R)-4-cyclopropyl-1-(4-propan-2-ylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978340
(3S,4S)-4-cyclopropyl-1-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 72838996
(2-iodo-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 103615023

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid (CID 120979048) is (3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid is Cc1cccc(C(=O)N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)c1I.
What is the InChIKey of (3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is UWTHCDVIIWQSHF-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H18INO3/c1-9-3-2-4-11(14(9)17)15(19)18-7-12(10-5-6-10)13(8-18)16(20)21/h2-4,10,12-13H,5-8H2,1H3,(H,20,21)/t12-,13+/m1/s1.
What are the key properties of (3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid?
(3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 399.23 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-cyclopropyl-1-(2-iodo-3-methylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120979048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).