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

C16H18ClFN4O2 — CID 164643196

IUPAC2-[(3S,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@H]2CN(Cc3ccc(Cl)c(F)c3)C[C@H]2CC(=O)O)nn1
InChIInChI=1S/C16H18ClFN4O2/c1-21-9-15(19-20-21)12-8-22(7-11(12)5-16(23)24)6-10-2-3-13(17)14(18)4-10/h2-4,9,11-12H,5-8H2,1H3,(H,23,24)/t11-,12+/m1/s1
InChIKeyFEFUALAXBGIFQC-NEPJUHHUSA-N
MW352.80 g/mol
LogP2.30
Rot. Bonds5

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

2-[(3S,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 164643196) has the molecular formula C16H18ClFN4O2 and a molecular weight of 352.80 g/mol. Its IUPAC name is 2-[(3S,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID164643196
Molecular FormulaC16H18ClFN4O2
Molecular Weight352.80 g/mol
Exact Mass352.11
IUPAC Name2-[(3S,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESCn1cc([C@H]2CN(Cc3ccc(Cl)c(F)c3)C[C@H]2CC(=O)O)nn1
InChIInChI=1S/C16H18ClFN4O2/c1-21-9-15(19-20-21)12-8-22(7-11(12)5-16(23)24)6-10-2-3-13(17)14(18)4-10/h2-4,9,11-12H,5-8H2,1H3,(H,23,24)/t11-,12+/m1/s1
InChIKeyFEFUALAXBGIFQC-NEPJUHHUSA-N
XLogP2.30
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.30
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-[(4-chloro-3-fluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 164643196) is 2-[(3S,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is Cn1cc([C@H]2CN(Cc3ccc(Cl)c(F)c3)C[C@H]2CC(=O)O)nn1.
What is the InChIKey of 2-[(3S,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is FEFUALAXBGIFQC-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H18ClFN4O2/c1-21-9-15(19-20-21)12-8-22(7-11(12)5-16(23)24)6-10-2-3-13(17)14(18)4-10/h2-4,9,11-12H,5-8H2,1H3,(H,23,24)/t11-,12+/m1/s1.
What are the key properties of 2-[(3S,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3S,4R)-1-[(4-chloro-3-fluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 352.80 g/mol, XLogP of 2.30, 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-[(4-chloro-3-fluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 164643196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).