2-[(3R,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid

C13H14ClN5O3 — CID 118794802

IUPAC2-[(3R,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CN(C(=O)c2cc(Cl)c[nH]2)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C13H14ClN5O3/c14-8-2-10(15-3-8)13(22)19-5-7(1-12(20)21)9(6-19)11-4-16-18-17-11/h2-4,7,9,15H,1,5-6H2,(H,20,21)(H,16,17,18)/t7-,9+/m0/s1
InChIKeyIYZPOYYYUHDLMZ-IONNQARKSA-N
MW323.74 g/mol
LogP1.12
Rot. Bonds4

About 2-[(3R,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid

2-[(3R,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (PubChem CID 118794802) has the molecular formula C13H14ClN5O3 and a molecular weight of 323.74 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
PubChem CID118794802
Molecular FormulaC13H14ClN5O3
Molecular Weight323.74 g/mol
Exact Mass323.08
IUPAC Name2-[(3R,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid
SMILESO=C(O)C[C@H]1CN(C(=O)c2cc(Cl)c[nH]2)C[C@H]1c1cn[nH]n1
InChIInChI=1S/C13H14ClN5O3/c14-8-2-10(15-3-8)13(22)19-5-7(1-12(20)21)9(6-19)11-4-16-18-17-11/h2-4,7,9,15H,1,5-6H2,(H,20,21)(H,16,17,18)/t7-,9+/m0/s1
InChIKeyIYZPOYYYUHDLMZ-IONNQARKSA-N
XLogP1.12
TPSA114.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 51.12
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-(4-chloro-1H-pyrrole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid (CID 118794802) is 2-[(3R,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is O=C(O)C[C@H]1CN(C(=O)c2cc(Cl)c[nH]2)C[C@H]1c1cn[nH]n1.
What is the InChIKey of 2-[(3R,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
The InChIKey is IYZPOYYYUHDLMZ-IONNQARKSA-N. The full InChI is InChI=1S/C13H14ClN5O3/c14-8-2-10(15-3-8)13(22)19-5-7(1-12(20)21)9(6-19)11-4-16-18-17-11/h2-4,7,9,15H,1,5-6H2,(H,20,21)(H,16,17,18)/t7-,9+/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid?
2-[(3R,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid has a molecular weight of 323.74 g/mol, XLogP of 1.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(4-chloro-1H-pyrrole-2-carbonyl)-4-(2H-triazol-4-yl)pyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 118794802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).