2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-3-yl]acetic acid

C15H23N5O4 — CID 118777226

IUPAC2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@@H]2CN(C(=O)CCN3CCCO3)C[C@@H]2CC(=O)O)nn1
InChIInChI=1S/C15H23N5O4/c1-18-10-13(16-17-18)12-9-19(8-11(12)7-15(22)23)14(21)3-5-20-4-2-6-24-20/h10-12H,2-9H2,1H3,(H,22,23)/t11-,12+/m0/s1
InChIKeyOHVDULHHJYIULR-NWDGAFQWSA-N
MW337.38 g/mol
LogP-0.14
Rot. Bonds6

About 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-3-yl]acetic acid (PubChem CID 118777226) has the molecular formula C15H23N5O4 and a molecular weight of 337.38 g/mol. Its IUPAC name is 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-3-yl]acetic acid
PubChem CID118777226
Molecular FormulaC15H23N5O4
Molecular Weight337.38 g/mol
Exact Mass337.18
IUPAC Name2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@@H]2CN(C(=O)CCN3CCCO3)C[C@@H]2CC(=O)O)nn1
InChIInChI=1S/C15H23N5O4/c1-18-10-13(16-17-18)12-9-19(8-11(12)7-15(22)23)14(21)3-5-20-4-2-6-24-20/h10-12H,2-9H2,1H3,(H,22,23)/t11-,12+/m0/s1
InChIKeyOHVDULHHJYIULR-NWDGAFQWSA-N
XLogP-0.14
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]acetic acid
CID 118776645
2-[(3S,4R)-1-(5-ethoxyfuran-2-carbonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 164639835
2-[(3R,4S)-1-(benzenesulfonyl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118769465
2-[(3R,4S)-1-[3-(dimethylsulfamoyl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118779591
2-[(3R,4S)-1-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118782546
2-[(3R,4S)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118770478
2-[(3R,4S)-1-[4-methyl-6-(methylamino)pyrimidin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118777122
2-[(3R,4S)-1-[6-(dimethylcarbamoyl)pyrazin-2-yl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 118781690
3-(1,2-oxazolidin-2-yl)-1-[(2R)-2-(3-phenylpropyl)morpholin-4-yl]propan-1-one
CID 42147501
N-[[1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-3-yl]methyl]-4-phenylbenzamide
CID 45182249
1-[2-[(4-fluorophenyl)methyl]morpholin-4-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 45174765
2-[4-[3-(oxazinan-2-yl)propanoyl]morpholin-3-yl]acetic acid
CID 46993756

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-3-yl]acetic acid (CID 118777226) is 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-3-yl]acetic acid is Cn1cc([C@@H]2CN(C(=O)CCN3CCCO3)C[C@@H]2CC(=O)O)nn1.
What is the InChIKey of 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-3-yl]acetic acid?
The InChIKey is OHVDULHHJYIULR-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H23N5O4/c1-18-10-13(16-17-18)12-9-19(8-11(12)7-15(22)23)14(21)3-5-20-4-2-6-24-20/h10-12H,2-9H2,1H3,(H,22,23)/t11-,12+/m0/s1.
What are the key properties of 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-3-yl]acetic acid has a molecular weight of 337.38 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-4-(1-methyltriazol-4-yl)-1-[3-(1,2-oxazolidin-2-yl)propanoyl]pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118777226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).