benzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate

C19H24FN3O2 — CID 67518422

IUPACbenzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCc1n[nH]c(C)c1C(C)[C@@H]1C[C@@H](F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H24FN3O2/c1-12(18-13(2)21-22-14(18)3)17-9-16(20)10-23(17)19(24)25-11-15-7-5-4-6-8-15/h4-8,12,16-17H,9-11H2,1-3H3,(H,21,22)/t12?,16-,17+/m1/s1
InChIKeyXOJHPPAMJKWTJO-CLFRDCOVSA-N
MW345.42 g/mol
LogP3.88
Rot. Bonds4

About benzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate

benzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 67518422) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is benzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID67518422
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Namebenzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCc1n[nH]c(C)c1C(C)[C@@H]1C[C@@H](F)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H24FN3O2/c1-12(18-13(2)21-22-14(18)3)17-9-16(20)10-23(17)19(24)25-11-15-7-5-4-6-8-15/h4-8,12,16-17H,9-11H2,1-3H3,(H,21,22)/t12?,16-,17+/m1/s1
InChIKeyXOJHPPAMJKWTJO-CLFRDCOVSA-N
XLogP3.88
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,6R)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid;(3S,6S)-6-(difluoromethyl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 158469007
benzyl (2R,5R)-2-(difluoromethyl)-4,5-dimethylpiperazine-1-carboxylate
CID 158802302
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
(2R,5S)-5-fluoro-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178194232
benzyl 2-(aminomethyl)-4-sulfanylpyrrolidine-1-carboxylate
CID 150434246
1-O-benzyl 3-O-ethyl (3S,5S)-5-fluoropiperidine-1,3-dicarboxylate
CID 99770766
benzyl (2S,4R)-4-hydroxy-2-[(E)-prop-1-enyl]pyrrolidine-1-carboxylate
CID 167189286
benzyl 2-cyano-5-fluoropiperidine-1-carboxylate
CID 83855025
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
1-O-benzyl 3-O-methyl (3R,6S)-6-(1-hydroxyethyl)piperidine-1,3-dicarboxylate
CID 86727705
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl 2-[ethoxycarbonyl(phenyl)carbamoyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 90697566

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate (CID 67518422) is benzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate is Cc1n[nH]c(C)c1C(C)[C@@H]1C[C@@H](F)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is XOJHPPAMJKWTJO-CLFRDCOVSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-12(18-13(2)21-22-14(18)3)17-9-16(20)10-23(17)19(24)25-11-15-7-5-4-6-8-15/h4-8,12,16-17H,9-11H2,1-3H3,(H,21,22)/t12?,16-,17+/m1/s1.
What are the key properties of benzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate?
benzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 67518422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).