benzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate

C19H25F3N2O3 — CID 176640762

IUPACbenzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCC[C@H](C)C(N)C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H25F3N2O3/c1-3-12(2)16(23)17(25)24-10-14(19(20,21)22)9-15(24)18(26)27-11-13-7-5-4-6-8-13/h4-8,12,14-16H,3,9-11,23H2,1-2H3/t12-,14+,15-,16?/m0/s1
InChIKeyCUUYVRRDMDPEDF-KHCRENFOSA-N
MW386.41 g/mol
LogP2.88
Rot. Bonds6

About benzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate

benzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 176640762) has the molecular formula C19H25F3N2O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is benzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID176640762
Molecular FormulaC19H25F3N2O3
Molecular Weight386.41 g/mol
Exact Mass386.18
IUPAC Namebenzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCC[C@H](C)C(N)C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C19H25F3N2O3/c1-3-12(2)16(23)17(25)24-10-14(19(20,21)22)9-15(24)18(26)27-11-13-7-5-4-6-8-13/h4-8,12,14-16H,3,9-11,23H2,1-2H3/t12-,14+,15-,16?/m0/s1
InChIKeyCUUYVRRDMDPEDF-KHCRENFOSA-N
XLogP2.88
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]piperidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 25058871
benzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate
CID 168917300
benzyl (2S)-2-amino-3-methylpentanoate;hydrochloride
CID 14074460
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl (2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 131717593
benzyl 2-(1,1-difluoroethyl)cyclopropane-1-carboxylate
CID 175348269
benzyl (2S,4R)-4-fluoro-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 134302862
benzyl (2S,3aS,6aS)-1-(2-aminopropanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 67925271
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidine-1,2-dicarboxylate
CID 165147747
benzyl (2S,3aS,6aS)-1-[(2S)-2-aminopropanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate;2,2,2-trifluoroacetic acid
CID 14514504
dibenzyl (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57008512
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 176640762) is benzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate is CC[C@H](C)C(N)C(=O)N1C[C@H](C(F)(F)F)C[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is CUUYVRRDMDPEDF-KHCRENFOSA-N. The full InChI is InChI=1S/C19H25F3N2O3/c1-3-12(2)16(23)17(25)24-10-14(19(20,21)22)9-15(24)18(26)27-11-13-7-5-4-6-8-13/h4-8,12,14-16H,3,9-11,23H2,1-2H3/t12-,14+,15-,16?/m0/s1.
What are the key properties of benzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate?
benzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-1-[(3S)-2-amino-3-methylpentanoyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 176640762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).