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

C17H21N5O3 — CID 164642466

IUPAC2-[(3S,4R)-4-(1-methyltriazol-4-yl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@H]2CN(C(=O)CCc3ccccn3)C[C@H]2CC(=O)O)nn1
InChIInChI=1S/C17H21N5O3/c1-21-11-15(19-20-21)14-10-22(9-12(14)8-17(24)25)16(23)6-5-13-4-2-3-7-18-13/h2-4,7,11-12,14H,5-6,8-10H2,1H3,(H,24,25)/t12-,14+/m1/s1
InChIKeyNRMOWTOCCLMBPQ-OCCSQVGLSA-N
MW343.39 g/mol
LogP0.86
Rot. Bonds6

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

2-[(3S,4R)-4-(1-methyltriazol-4-yl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]acetic acid (PubChem CID 164642466) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 2-[(3S,4R)-4-(1-methyltriazol-4-yl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-4-(1-methyltriazol-4-yl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]acetic acid
PubChem CID164642466
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name2-[(3S,4R)-4-(1-methyltriazol-4-yl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@H]2CN(C(=O)CCc3ccccn3)C[C@H]2CC(=O)O)nn1
InChIInChI=1S/C17H21N5O3/c1-21-11-15(19-20-21)14-10-22(9-12(14)8-17(24)25)16(23)6-5-13-4-2-3-7-18-13/h2-4,7,11-12,14H,5-6,8-10H2,1H3,(H,24,25)/t12-,14+/m1/s1
InChIKeyNRMOWTOCCLMBPQ-OCCSQVGLSA-N
XLogP0.86
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-4-(1-methyltriazol-4-yl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4R)-4-(1-methyltriazol-4-yl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]acetic acid (CID 164642466) is 2-[(3S,4R)-4-(1-methyltriazol-4-yl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R)-4-(1-methyltriazol-4-yl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R)-4-(1-methyltriazol-4-yl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]acetic acid is Cn1cc([C@H]2CN(C(=O)CCc3ccccn3)C[C@H]2CC(=O)O)nn1.
What is the InChIKey of 2-[(3S,4R)-4-(1-methyltriazol-4-yl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]acetic acid?
The InChIKey is NRMOWTOCCLMBPQ-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-21-11-15(19-20-21)14-10-22(9-12(14)8-17(24)25)16(23)6-5-13-4-2-3-7-18-13/h2-4,7,11-12,14H,5-6,8-10H2,1H3,(H,24,25)/t12-,14+/m1/s1.
What are the key properties of 2-[(3S,4R)-4-(1-methyltriazol-4-yl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]acetic acid?
2-[(3S,4R)-4-(1-methyltriazol-4-yl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]acetic acid has a molecular weight of 343.39 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-4-(1-methyltriazol-4-yl)-1-(3-pyridin-2-ylpropanoyl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 164642466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).