2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid

C25H37N3O5 — CID 118621194

IUPAC2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@@]1(C(N)=O)CN(Cc2ccccc2)C[C@@]1(C)C1CCCCN1C(=O)O
InChIInChI=1S/C25H37N3O5/c1-23(2,3)33-20(29)14-25(21(26)30)17-27(15-18-10-6-5-7-11-18)16-24(25,4)19-12-8-9-13-28(19)22(31)32/h5-7,10-11,19H,8-9,12-17H2,1-4H3,(H2,26,30)(H,31,32)/t19?,24-,25-/m0/s1
InChIKeyJFCUZRPAUZCRPM-MTSQGGNFSA-N
MW459.59 g/mol
LogP3.24
Rot. Bonds6

About 2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid

2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid (PubChem CID 118621194) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid
PubChem CID118621194
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Name2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)C[C@@]1(C(N)=O)CN(Cc2ccccc2)C[C@@]1(C)C1CCCCN1C(=O)O
InChIInChI=1S/C25H37N3O5/c1-23(2,3)33-20(29)14-25(21(26)30)17-27(15-18-10-6-5-7-11-18)16-24(25,4)19-12-8-9-13-28(19)22(31)32/h5-7,10-11,19H,8-9,12-17H2,1-4H3,(H2,26,30)(H,31,32)/t19?,24-,25-/m0/s1
InChIKeyJFCUZRPAUZCRPM-MTSQGGNFSA-N
XLogP3.24
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

2-[(3S,4S)-4-carbamoyl-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid
CID 118621197
tert-butyl 2-(1-benzyl-3,3,4,5,5-pentahydroxypiperidin-4-yl)acetate
CID 171659293
tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
CID 177011643
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 67597365
tert-butyl N-(1-benzyl-3,3-dimethylpiperidin-4-yl)-N-methylcarbamate
CID 170788354
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
tert-butyl 2,5-dibenzyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylate
CID 11200194
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid (CID 118621194) is 2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)C[C@@]1(C(N)=O)CN(Cc2ccccc2)C[C@@]1(C)C1CCCCN1C(=O)O.
What is the InChIKey of 2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid?
The InChIKey is JFCUZRPAUZCRPM-MTSQGGNFSA-N. The full InChI is InChI=1S/C25H37N3O5/c1-23(2,3)33-20(29)14-25(21(26)30)17-27(15-18-10-6-5-7-11-18)16-24(25,4)19-12-8-9-13-28(19)22(31)32/h5-7,10-11,19H,8-9,12-17H2,1-4H3,(H2,26,30)(H,31,32)/t19?,24-,25-/m0/s1.
What are the key properties of 2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid?
2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid has a molecular weight of 459.59 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-1-benzyl-4-carbamoyl-3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidin-3-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 118621194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).