methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate

C15H16ClFN4O2 — CID 124890750

IUPACmethyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2CCN(Cc3cc(F)ccc3Cl)C2)nn1
InChIInChI=1S/C15H16ClFN4O2/c1-23-15(22)14-9-21(19-18-14)12-4-5-20(8-12)7-10-6-11(17)2-3-13(10)16/h2-3,6,9,12H,4-5,7-8H2,1H3/t12-/m0/s1
InChIKeyZUYANWOPQNTOCD-LBPRGKRZSA-N
MW338.77 g/mol
LogP2.30
Rot. Bonds4

About methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate

methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate (PubChem CID 124890750) has the molecular formula C15H16ClFN4O2 and a molecular weight of 338.77 g/mol. Its IUPAC name is methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
PubChem CID124890750
Molecular FormulaC15H16ClFN4O2
Molecular Weight338.77 g/mol
Exact Mass338.09
IUPAC Namemethyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate
SMILESCOC(=O)c1cn([C@H]2CCN(Cc3cc(F)ccc3Cl)C2)nn1
InChIInChI=1S/C15H16ClFN4O2/c1-23-15(22)14-9-21(19-18-14)12-4-5-20(8-12)7-10-6-11(17)2-3-13(10)16/h2-3,6,9,12H,4-5,7-8H2,1H3/t12-/m0/s1
InChIKeyZUYANWOPQNTOCD-LBPRGKRZSA-N
XLogP2.30
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[(3R)-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidin-3-yl]triazole-4-carboxylate
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[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 102616960
methyl 1-[1-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]triazole-4-carboxylate
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1-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-N-propan-2-yltriazole-4-carboxamide
CID 42357932
methyl 1-[1-[3-(2,3-dichlorophenyl)propanoyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 75522652
3-bromo-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidine
CID 102620188
methyl 1-[1-(piperidin-3-ylmethyl)pyrrolidin-3-yl]triazole-4-carboxylate
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methyl 1-[(3R)-1-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrrolidin-3-yl]triazole-4-carboxylate
CID 100909596
1-[(6S)-4-[(2-chloro-5-fluorophenyl)methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97118625
[1-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 42319702
1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-amine;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The IUPAC name of methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate (CID 124890750) is methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate.
What is the SMILES notation for methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The canonical SMILES for methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate is COC(=O)c1cn([C@H]2CCN(Cc3cc(F)ccc3Cl)C2)nn1.
What is the InChIKey of methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
The InChIKey is ZUYANWOPQNTOCD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H16ClFN4O2/c1-23-15(22)14-9-21(19-18-14)12-4-5-20(8-12)7-10-6-11(17)2-3-13(10)16/h2-3,6,9,12H,4-5,7-8H2,1H3/t12-/m0/s1.
What are the key properties of methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate?
methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate has a molecular weight of 338.77 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(3S)-1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]triazole-4-carboxylate is sourced from PubChem (CID 124890750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).