benzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate

C24H29F2N3O3 — CID 177219739

IUPACbenzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CCC[C@@H]1C(F)(F)c1ccccn1
InChIInChI=1S/C24H29F2N3O3/c1-17(2)21(22(30)32-16-18-10-5-4-6-11-18)28(3)23(31)29-15-9-13-20(29)24(25,26)19-12-7-8-14-27-19/h4-8,10-12,14,17,20-21H,9,13,15-16H2,1-3H3/t20-,21+/m1/s1
InChIKeyVLIAERDJOJVTLE-RTWAWAEBSA-N
MW445.51 g/mol
LogP4.46
Rot. Bonds7

About benzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate

benzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate (PubChem CID 177219739) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate
PubChem CID177219739
Molecular FormulaC24H29F2N3O3
Molecular Weight445.51 g/mol
Exact Mass445.22
IUPAC Namebenzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CCC[C@@H]1C(F)(F)c1ccccn1
InChIInChI=1S/C24H29F2N3O3/c1-17(2)21(22(30)32-16-18-10-5-4-6-11-18)28(3)23(31)29-15-9-13-20(29)24(25,26)19-12-7-8-14-27-19/h4-8,10-12,14,17,20-21H,9,13,15-16H2,1-3H3/t20-,21+/m1/s1
InChIKeyVLIAERDJOJVTLE-RTWAWAEBSA-N
XLogP4.46
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze benzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2S)-2-[hydroxy(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate
CID 177219613
benzyl (2S)-3-methyl-2-[methyl-[(2R,3R)-3-methyl-2-(pyridin-2-ylmethyl)pyrrolidine-1-carbonyl]amino]butanoate
CID 177219826
benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate
CID 177220014
benzyl (2S)-2-pyridin-2-ylpyrrolidine-1-carboxylate
CID 14814122
benzyl (2S)-2-(2-pyridin-2-ylpropan-2-ylcarbamoyl)piperidine-1-carboxylate
CID 146163582
benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate
CID 177219689
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54428617
benzyl (2S)-2-[[6-[benzyl(methyl)amino]-2-azaspiro[3.3]heptane-2-carbonyl]-methylamino]-3-methylbutanoate
CID 178019991
2-[methyl(phenylmethoxycarbonyl)amino]-2-pyridin-2-ylpropanoic acid
CID 103664078
benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate
CID 135014037

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate (CID 177219739) is benzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate is CC(C)[C@@H](C(=O)OCc1ccccc1)N(C)C(=O)N1CCC[C@@H]1C(F)(F)c1ccccn1.
What is the InChIKey of benzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate?
The InChIKey is VLIAERDJOJVTLE-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c1-17(2)21(22(30)32-16-18-10-5-4-6-11-18)28(3)23(31)29-15-9-13-20(29)24(25,26)19-12-7-8-14-27-19/h4-8,10-12,14,17,20-21H,9,13,15-16H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of benzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate?
benzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate has a molecular weight of 445.51 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R)-2-[difluoro(pyridin-2-yl)methyl]pyrrolidine-1-carbonyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 177219739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).