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

C16H18FN5O3 — CID 118786234

IUPAC2-[(3R,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CN(C(=O)NCc2cccc(F)c2)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C16H18FN5O3/c17-12-3-1-2-10(4-12)6-18-16(25)22-8-11(5-15(23)24)13(9-22)14-7-19-21-20-14/h1-4,7,11,13H,5-6,8-9H2,(H,18,25)(H,23,24)(H,19,20,21)/t11-,13+/m0/s1
InChIKeyBLMMLLXUWOCTNX-WCQYABFASA-N
MW347.35 g/mol
LogP1.34
Rot. Bonds5

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

2-[(3R,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118786234) has the molecular formula C16H18FN5O3 and a molecular weight of 347.35 g/mol. Its IUPAC name is 2-[(3R,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118786234
Molecular FormulaC16H18FN5O3
Molecular Weight347.35 g/mol
Exact Mass347.14
IUPAC Name2-[(3R,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CN(C(=O)NCc2cccc(F)c2)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C16H18FN5O3/c17-12-3-1-2-10(4-12)6-18-16(25)22-8-11(5-15(23)24)13(9-22)14-7-19-21-20-14/h1-4,7,11,13H,5-6,8-9H2,(H,18,25)(H,23,24)(H,19,20,21)/t11-,13+/m0/s1
InChIKeyBLMMLLXUWOCTNX-WCQYABFASA-N
XLogP1.34
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118786234) is 2-[(3R,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is O=C(O)C[C@H]1CN(C(=O)NCc2cccc(F)c2)C[C@H]1c1cn[nH]n1.
What is the InChIKey of 2-[(3R,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is BLMMLLXUWOCTNX-WCQYABFASA-N. The full InChI is InChI=1S/C16H18FN5O3/c17-12-3-1-2-10(4-12)6-18-16(25)22-8-11(5-15(23)24)13(9-22)14-7-19-21-20-14/h1-4,7,11,13H,5-6,8-9H2,(H,18,25)(H,23,24)(H,19,20,21)/t11-,13+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 347.35 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-[(3-fluorophenyl)methylcarbamoyl]-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118786234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).