2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

C16H18F2N4O2 — CID 164641976

IUPAC2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@H]2CN(Cc3cc(F)ccc3F)C[C@H]2CC(=O)O)nn1
InChIInChI=1S/C16H18F2N4O2/c1-21-9-15(19-20-21)13-8-22(6-10(13)5-16(23)24)7-11-4-12(17)2-3-14(11)18/h2-4,9-10,13H,5-8H2,1H3,(H,23,24)/t10-,13+/m1/s1
InChIKeyYUVREZNIHMQBPW-MFKMUULPSA-N
MW336.34 g/mol
LogP1.78
Rot. Bonds5

About 2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 164641976) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is 2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID164641976
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@H]2CN(Cc3cc(F)ccc3F)C[C@H]2CC(=O)O)nn1
InChIInChI=1S/C16H18F2N4O2/c1-21-9-15(19-20-21)13-8-22(6-10(13)5-16(23)24)7-11-4-12(17)2-3-14(11)18/h2-4,9-10,13H,5-8H2,1H3,(H,23,24)/t10-,13+/m1/s1
InChIKeyYUVREZNIHMQBPW-MFKMUULPSA-N
XLogP1.78
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 164641976) is 2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is Cn1cc([C@H]2CN(Cc3cc(F)ccc3F)C[C@H]2CC(=O)O)nn1.
What is the InChIKey of 2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is YUVREZNIHMQBPW-MFKMUULPSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-21-9-15(19-20-21)13-8-22(6-10(13)5-16(23)24)7-11-4-12(17)2-3-14(11)18/h2-4,9-10,13H,5-8H2,1H3,(H,23,24)/t10-,13+/m1/s1.
What are the key properties of 2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 336.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 164641976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).