2-[(3S,4R)-3-propan-2-yl-4-[(5-propyl-1,2-oxazole-3-carbonyl)amino]pyrrolidin-1-yl]acetic acid;hydrochloride

C16H26ClN3O4 — CID 154897438

IUPAC2-[(3S,4R)-3-propan-2-yl-4-[(5-propyl-1,2-oxazole-3-carbonyl)amino]pyrrolidin-1-yl]acetic acid;hydrochloride
SMILESCCCc1cc(C(=O)N[C@H]2CN(CC(=O)O)C[C@@H]2C(C)C)no1.Cl
InChIInChI=1S/C16H25N3O4.ClH/c1-4-5-11-6-13(18-23-11)16(22)17-14-8-19(9-15(20)21)7-12(14)10(2)3;/h6,10,12,14H,4-5,7-9H2,1-3H3,(H,17,22)(H,20,21);1H/t12-,14+;/m1./s1
InChIKeyXWAXSUPOKJUBHI-OJMBIDBESA-N
MW359.85 g/mol
LogP1.82
Rot. Bonds7

About 2-[(3S,4R)-3-propan-2-yl-4-[(5-propyl-1,2-oxazole-3-carbonyl)amino]pyrrolidin-1-yl]acetic acid;hydrochloride

2-[(3S,4R)-3-propan-2-yl-4-[(5-propyl-1,2-oxazole-3-carbonyl)amino]pyrrolidin-1-yl]acetic acid;hydrochloride (PubChem CID 154897438) has the molecular formula C16H26ClN3O4 and a molecular weight of 359.85 g/mol. Its IUPAC name is 2-[(3S,4R)-3-propan-2-yl-4-[(5-propyl-1,2-oxazole-3-carbonyl)amino]pyrrolidin-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-propan-2-yl-4-[(5-propyl-1,2-oxazole-3-carbonyl)amino]pyrrolidin-1-yl]acetic acid;hydrochloride
PubChem CID154897438
Molecular FormulaC16H26ClN3O4
Molecular Weight359.85 g/mol
Exact Mass359.16
IUPAC Name2-[(3S,4R)-3-propan-2-yl-4-[(5-propyl-1,2-oxazole-3-carbonyl)amino]pyrrolidin-1-yl]acetic acid;hydrochloride
SMILESCCCc1cc(C(=O)N[C@H]2CN(CC(=O)O)C[C@@H]2C(C)C)no1.Cl
InChIInChI=1S/C16H25N3O4.ClH/c1-4-5-11-6-13(18-23-11)16(22)17-14-8-19(9-15(20)21)7-12(14)10(2)3;/h6,10,12,14H,4-5,7-9H2,1-3H3,(H,17,22)(H,20,21);1H/t12-,14+;/m1./s1
InChIKeyXWAXSUPOKJUBHI-OJMBIDBESA-N
XLogP1.82
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.85
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3S,4R)-3-propan-2-yl-4-[4-(1H-pyrazol-4-yl)butanoylamino]pyrrolidin-1-yl]acetic acid;hydrochloride
CID 154898396
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-propyl-1,2-oxazole-3-carboxamide
CID 70736281
N-(4-aminocyclohexyl)-5-butyl-1,2-oxazole-3-carboxamide
CID 130188039
N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]-5-propyl-1,2-oxazole-3-carboxamide
CID 96581160
3-[(3S,4R)-3-[[5-(hydroxymethyl)furan-2-carbonyl]amino]-4-propan-2-ylpyrrolidin-1-yl]propanoic acid
CID 133131321
5-(2,2-difluoroethyl)-N-[(3S,4S)-4-methyl-1-propan-2-ylpyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 130395401
[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 70728444
3-methoxy-2-[(5-propyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 72870049
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 56865747
5-cyclopropyl-N-[(3S,4R)-4-methyl-1-(2-oxopropyl)pyrrolidin-3-yl]-1,2-oxazole-3-carboxamide
CID 160897490
N-[(3S,4R)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]oxan-4-yl]-5-propyl-1,2-oxazole-3-carboxamide
CID 91780446
5-propyl-N-[(1-pyrrolidin-1-ylcyclopentyl)methyl]-1,2-oxazole-3-carboxamide
CID 102602881

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-propan-2-yl-4-[(5-propyl-1,2-oxazole-3-carbonyl)amino]pyrrolidin-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-propan-2-yl-4-[(5-propyl-1,2-oxazole-3-carbonyl)amino]pyrrolidin-1-yl]acetic acid;hydrochloride (CID 154897438) is 2-[(3S,4R)-3-propan-2-yl-4-[(5-propyl-1,2-oxazole-3-carbonyl)amino]pyrrolidin-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-propan-2-yl-4-[(5-propyl-1,2-oxazole-3-carbonyl)amino]pyrrolidin-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-propan-2-yl-4-[(5-propyl-1,2-oxazole-3-carbonyl)amino]pyrrolidin-1-yl]acetic acid;hydrochloride is CCCc1cc(C(=O)N[C@H]2CN(CC(=O)O)C[C@@H]2C(C)C)no1.Cl.
What is the InChIKey of 2-[(3S,4R)-3-propan-2-yl-4-[(5-propyl-1,2-oxazole-3-carbonyl)amino]pyrrolidin-1-yl]acetic acid;hydrochloride?
The InChIKey is XWAXSUPOKJUBHI-OJMBIDBESA-N. The full InChI is InChI=1S/C16H25N3O4.ClH/c1-4-5-11-6-13(18-23-11)16(22)17-14-8-19(9-15(20)21)7-12(14)10(2)3;/h6,10,12,14H,4-5,7-9H2,1-3H3,(H,17,22)(H,20,21);1H/t12-,14+;/m1./s1.
What are the key properties of 2-[(3S,4R)-3-propan-2-yl-4-[(5-propyl-1,2-oxazole-3-carbonyl)amino]pyrrolidin-1-yl]acetic acid;hydrochloride?
2-[(3S,4R)-3-propan-2-yl-4-[(5-propyl-1,2-oxazole-3-carbonyl)amino]pyrrolidin-1-yl]acetic acid;hydrochloride has a molecular weight of 359.85 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-propan-2-yl-4-[(5-propyl-1,2-oxazole-3-carbonyl)amino]pyrrolidin-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 154897438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).