2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid

C15H20N6O3 — CID 118762543

IUPAC2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCc1nccn1CCC(=O)N1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C15H20N6O3/c1-10-16-3-5-20(10)4-2-14(22)21-8-11(6-15(23)24)12(9-21)13-7-17-19-18-13/h3,5,7,11-12H,2,4,6,8-9H2,1H3,(H,23,24)(H,17,18,19)/t11-,12+/m0/s1
InChIKeyVCMBLAJFYZXZKQ-NWDGAFQWSA-N
MW332.36 g/mol
LogP0.42
Rot. Bonds6

About 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118762543) has the molecular formula C15H20N6O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118762543
Molecular FormulaC15H20N6O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCc1nccn1CCC(=O)N1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1
InChIInChI=1S/C15H20N6O3/c1-10-16-3-5-20(10)4-2-14(22)21-8-11(6-15(23)24)12(9-21)13-7-17-19-18-13/h3,5,7,11-12H,2,4,6,8-9H2,1H3,(H,23,24)(H,17,18,19)/t11-,12+/m0/s1
InChIKeyVCMBLAJFYZXZKQ-NWDGAFQWSA-N
XLogP0.42
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118762543) is 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is Cc1nccn1CCC(=O)N1C[C@H](CC(=O)O)[C@H](c2cn[nH]n2)C1.
What is the InChIKey of 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is VCMBLAJFYZXZKQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H20N6O3/c1-10-16-3-5-20(10)4-2-14(22)21-8-11(6-15(23)24)12(9-21)13-7-17-19-18-13/h3,5,7,11-12H,2,4,6,8-9H2,1H3,(H,23,24)(H,17,18,19)/t11-,12+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 332.36 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[3-(2-methylimidazol-1-yl)propanoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118762543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).