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

C16H22N6O2 — CID 118762087

IUPAC2-[(3R,4S)-1-[(1-cyclopropylimidazol-2-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@@H]2CN(Cc3nccn3C3CC3)C[C@@H]2CC(=O)O)nn1
InChIInChI=1S/C16H22N6O2/c1-20-9-14(18-19-20)13-8-21(7-11(13)6-16(23)24)10-15-17-4-5-22(15)12-2-3-12/h4-5,9,11-13H,2-3,6-8,10H2,1H3,(H,23,24)/t11-,13+/m0/s1
InChIKeyPMVIPEHJTMMEAN-WCQYABFASA-N
MW330.39 g/mol
LogP1.04
Rot. Bonds6

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

2-[(3R,4S)-1-[(1-cyclopropylimidazol-2-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118762087) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[(1-cyclopropylimidazol-2-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[(1-cyclopropylimidazol-2-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118762087
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name2-[(3R,4S)-1-[(1-cyclopropylimidazol-2-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@@H]2CN(Cc3nccn3C3CC3)C[C@@H]2CC(=O)O)nn1
InChIInChI=1S/C16H22N6O2/c1-20-9-14(18-19-20)13-8-21(7-11(13)6-16(23)24)10-15-17-4-5-22(15)12-2-3-12/h4-5,9,11-13H,2-3,6-8,10H2,1H3,(H,23,24)/t11-,13+/m0/s1
InChIKeyPMVIPEHJTMMEAN-WCQYABFASA-N
XLogP1.04
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[(1-cyclopropylimidazol-2-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[(1-cyclopropylimidazol-2-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118762087) is 2-[(3R,4S)-1-[(1-cyclopropylimidazol-2-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[(1-cyclopropylimidazol-2-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[(1-cyclopropylimidazol-2-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is Cn1cc([C@@H]2CN(Cc3nccn3C3CC3)C[C@@H]2CC(=O)O)nn1.
What is the InChIKey of 2-[(3R,4S)-1-[(1-cyclopropylimidazol-2-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is PMVIPEHJTMMEAN-WCQYABFASA-N. The full InChI is InChI=1S/C16H22N6O2/c1-20-9-14(18-19-20)13-8-21(7-11(13)6-16(23)24)10-15-17-4-5-22(15)12-2-3-12/h4-5,9,11-13H,2-3,6-8,10H2,1H3,(H,23,24)/t11-,13+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[(1-cyclopropylimidazol-2-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-[(1-cyclopropylimidazol-2-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 330.39 g/mol, XLogP of 1.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[(1-cyclopropylimidazol-2-yl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118762087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).