3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride

C15H25ClN4O3 — CID 121452438

IUPAC3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride
SMILESCN(C)[C@H]1CCN(C(=O)CCc2nccn2CCC(=O)O)C1.Cl
InChIInChI=1S/C15H24N4O3.ClH/c1-17(2)12-5-8-19(11-12)14(20)4-3-13-16-7-10-18(13)9-6-15(21)22;/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,21,22);1H/t12-;/m0./s1
InChIKeyIWHMZLVIFHKFMS-YDALLXLXSA-N
MW344.84 g/mol
LogP0.87
Rot. Bonds7

About 3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride

3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride (PubChem CID 121452438) has the molecular formula C15H25ClN4O3 and a molecular weight of 344.84 g/mol. Its IUPAC name is 3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride
PubChem CID121452438
Molecular FormulaC15H25ClN4O3
Molecular Weight344.84 g/mol
Exact Mass344.16
IUPAC Name3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride
SMILESCN(C)[C@H]1CCN(C(=O)CCc2nccn2CCC(=O)O)C1.Cl
InChIInChI=1S/C15H24N4O3.ClH/c1-17(2)12-5-8-19(11-12)14(20)4-3-13-16-7-10-18(13)9-6-15(21)22;/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,21,22);1H/t12-;/m0./s1
InChIKeyIWHMZLVIFHKFMS-YDALLXLXSA-N
XLogP0.87
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride?
The IUPAC name of 3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride (CID 121452438) is 3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride is CN(C)[C@H]1CCN(C(=O)CCc2nccn2CCC(=O)O)C1.Cl.
What is the InChIKey of 3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride?
The InChIKey is IWHMZLVIFHKFMS-YDALLXLXSA-N. The full InChI is InChI=1S/C15H24N4O3.ClH/c1-17(2)12-5-8-19(11-12)14(20)4-3-13-16-7-10-18(13)9-6-15(21)22;/h7,10,12H,3-6,8-9,11H2,1-2H3,(H,21,22);1H/t12-;/m0./s1.
What are the key properties of 3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride?
3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride has a molecular weight of 344.84 g/mol, XLogP of 0.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-3-oxopropyl]imidazol-1-yl]propanoic acid;hydrochloride is sourced from PubChem (CID 121452438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).