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

C16H24N6O3 — CID 118774114

IUPAC2-[(3R,4S)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCOCCn1cncc1CN1C[C@H](CC(=O)O)[C@H](c2cn(C)nn2)C1
InChIInChI=1S/C16H24N6O3/c1-20-10-15(18-19-20)14-9-21(7-12(14)5-16(23)24)8-13-6-17-11-22(13)3-4-25-2/h6,10-12,14H,3-5,7-9H2,1-2H3,(H,23,24)/t12-,14+/m0/s1
InChIKeyIISUDDVJGOZEGH-GXTWGEPZSA-N
MW348.41 g/mol
LogP0.35
Rot. Bonds8

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

2-[(3R,4S)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118774114) has the molecular formula C16H24N6O3 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118774114
Molecular FormulaC16H24N6O3
Molecular Weight348.41 g/mol
Exact Mass348.19
IUPAC Name2-[(3R,4S)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCOCCn1cncc1CN1C[C@H](CC(=O)O)[C@H](c2cn(C)nn2)C1
InChIInChI=1S/C16H24N6O3/c1-20-10-15(18-19-20)14-9-21(7-12(14)5-16(23)24)8-13-6-17-11-22(13)3-4-25-2/h6,10-12,14H,3-5,7-9H2,1-2H3,(H,23,24)/t12-,14+/m0/s1
InChIKeyIISUDDVJGOZEGH-GXTWGEPZSA-N
XLogP0.35
TPSA98.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118774114) is 2-[(3R,4S)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is COCCn1cncc1CN1C[C@H](CC(=O)O)[C@H](c2cn(C)nn2)C1.
What is the InChIKey of 2-[(3R,4S)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is IISUDDVJGOZEGH-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H24N6O3/c1-20-10-15(18-19-20)14-9-21(7-12(14)5-16(23)24)8-13-6-17-11-22(13)3-4-25-2/h6,10-12,14H,3-5,7-9H2,1-2H3,(H,23,24)/t12-,14+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 348.41 g/mol, XLogP of 0.35, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[[3-(2-methoxyethyl)imidazol-4-yl]methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118774114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).