3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride

C14H16ClN3O3 — CID 171316593

IUPAC3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride
SMILESCl.N[C@@H]1CCN(c2noc(-c3ccccc3)c2C(=O)O)C1
InChIInChI=1S/C14H15N3O3.ClH/c15-10-6-7-17(8-10)13-11(14(18)19)12(20-16-13)9-4-2-1-3-5-9;/h1-5,10H,6-8,15H2,(H,18,19);1H/t10-;/m1./s1
InChIKeyDJRCCDDXDXSRHP-HNCPQSOCSA-N
MW309.75 g/mol
LogP2.00
Rot. Bonds3

About 3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride

3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride (PubChem CID 171316593) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride
PubChem CID171316593
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride
SMILESCl.N[C@@H]1CCN(c2noc(-c3ccccc3)c2C(=O)O)C1
InChIInChI=1S/C14H15N3O3.ClH/c15-10-6-7-17(8-10)13-11(14(18)19)12(20-16-13)9-4-2-1-3-5-9;/h1-5,10H,6-8,15H2,(H,18,19);1H/t10-;/m1./s1
InChIKeyDJRCCDDXDXSRHP-HNCPQSOCSA-N
XLogP2.00
TPSA92.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4-aminopiperidin-1-yl)-(3-morpholin-4-yl-5-phenyl-1,2-oxazol-4-yl)methanone
CID 135087587
3-[3-(2-methoxyethyl)piperidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 135102807
5-(4-chlorophenyl)-3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 163306699
3-[(4aS,8aS)-4a-(hydroxymethyl)-1,2,3,4,5,6,8,8a-octahydro-1,7-naphthyridin-7-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride
CID 171316986
3-[(1R,2S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 163316915
3-(4-cyclopentyl-3-oxopiperazin-1-yl)-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 163307039
3-[6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;formic acid
CID 171317391
5-(4-methoxyphenyl)-3-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]-1,2-oxazole-4-carboxylic acid
CID 163309584
[(3S)-3-aminopyrrolidin-1-yl]-[5-(4-methoxyphenyl)-3-pyrrolidin-1-yl-1,2-oxazol-4-yl]methanone
CID 135095143
(3S)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)pyrrolidin-3-amine
CID 59028714
[2-(aminomethyl)morpholin-4-yl]-(3-morpholin-4-yl-5-phenyl-1,2-oxazol-4-yl)methanone;hydrochloride
CID 154916307
[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-(3-morpholin-4-yl-5-phenyl-1,2-oxazol-4-yl)methanone
CID 135099423

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride (CID 171316593) is 3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride is Cl.N[C@@H]1CCN(c2noc(-c3ccccc3)c2C(=O)O)C1.
What is the InChIKey of 3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride?
The InChIKey is DJRCCDDXDXSRHP-HNCPQSOCSA-N. The full InChI is InChI=1S/C14H15N3O3.ClH/c15-10-6-7-17(8-10)13-11(14(18)19)12(20-16-13)9-4-2-1-3-5-9;/h1-5,10H,6-8,15H2,(H,18,19);1H/t10-;/m1./s1.
What are the key properties of 3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride?
3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride has a molecular weight of 309.75 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-aminopyrrolidin-1-yl]-5-phenyl-1,2-oxazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 171316593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).