(3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid

C9H13N3O2 — CID 124510743

IUPAC(3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCn1cncc1[C@@H]1CNC[C@@H]1C(=O)O
InChIInChI=1S/C9H13N3O2/c1-12-5-11-4-8(12)6-2-10-3-7(6)9(13)14/h4-7,10H,2-3H2,1H3,(H,13,14)/t6-,7+/m1/s1
InChIKeyJFNIENPNGJOSRV-RQJHMYQMSA-N
MW195.22 g/mol
LogP-0.19
Rot. Bonds2

About (3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid

(3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 124510743) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is (3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID124510743
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name(3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid
SMILESCn1cncc1[C@@H]1CNC[C@@H]1C(=O)O
InChIInChI=1S/C9H13N3O2/c1-12-5-11-4-8(12)6-2-10-3-7(6)9(13)14/h4-7,10H,2-3H2,1H3,(H,13,14)/t6-,7+/m1/s1
InChIKeyJFNIENPNGJOSRV-RQJHMYQMSA-N
XLogP-0.19
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylate
CID 114486601
2-(3-methylimidazol-4-yl)cyclopropane-1-carboxylic acid;hydrochloride
CID 122236347
4-pyrimidin-5-ylpyrrolidine-3-carboxylic acid
CID 130922382
2-(3-methylimidazol-4-yl)oxolane-3-carboxylic acid
CID 79367840
(4R)-2-(3-methylimidazol-4-yl)-1,3-thiazolidine-4-carboxylic acid
CID 66118285
methyl 4-(3-ethylimidazol-4-yl)pyrrolidine-3-carboxylate
CID 114486465
4-(2-ethylpyrazol-3-yl)pyrrolidine-3-carboxylic acid
CID 114557609
ethyl 4-(3-propan-2-ylimidazol-4-yl)pyrrolidine-3-carboxylate
CID 114486818
N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]-6-(4-methylpiperidin-1-yl)pyridine-3-carboxamide
CID 138016125
2-(3-methylimidazol-4-yl)cyclopropan-1-amine
CID 66119241
3-ethyl-N-[[(3S,4S)-4-(3-methylimidazol-4-yl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide
CID 138016137
(3S,4R)-4-(5-methylfuran-2-yl)pyrrolidine-3-carboxylic acid
CID 129369635

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid (CID 124510743) is (3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid is Cn1cncc1[C@@H]1CNC[C@@H]1C(=O)O.
What is the InChIKey of (3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is JFNIENPNGJOSRV-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-12-5-11-4-8(12)6-2-10-3-7(6)9(13)14/h4-7,10H,2-3H2,1H3,(H,13,14)/t6-,7+/m1/s1.
What are the key properties of (3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid?
(3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 195.22 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(3-methylimidazol-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124510743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).