benzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate

C22H31N3O4 — CID 159767794

IUPACbenzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate
SMILESC[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCN(C)CC1
InChIInChI=1S/C22H31N3O4/c1-17(15-20(26)29-16-18-7-4-3-5-8-18)21(27)25-10-6-9-19(25)22(28)24-13-11-23(2)12-14-24/h3-5,7-8,17,19H,6,9-16H2,1-2H3/t17-,19+/m1/s1
InChIKeyPCVZWBDYEQTEDZ-MJGOQNOKSA-N
MW401.51 g/mol
LogP1.52
Rot. Bonds6

About benzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate

benzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate (PubChem CID 159767794) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is benzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namebenzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate
PubChem CID159767794
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Namebenzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate
SMILESC[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCN(C)CC1
InChIInChI=1S/C22H31N3O4/c1-17(15-20(26)29-16-18-7-4-3-5-8-18)21(27)25-10-6-9-19(25)22(28)24-13-11-23(2)12-14-24/h3-5,7-8,17,19H,6,9-16H2,1-2H3/t17-,19+/m1/s1
InChIKeyPCVZWBDYEQTEDZ-MJGOQNOKSA-N
XLogP1.52
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate with MolForge

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Related Compounds

methyl (3S)-3-methyl-4-[(2R)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate
CID 97019401
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
benzyl 2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3556516
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl (2R)-2-(piperazine-1-carbonyl)pyrrolidine-1-carboxylate
CID 93481134
(2S)-1-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 54428617
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylmethoxybutanoyl]pyrrolidine-2-carboxylic acid
CID 175504449
(2S)-1-[(2R)-2-(benzylsulfonylmethyl)-4-(4-methylpiperazin-1-yl)-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 162046708
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
benzyl (2S)-2-[(2S)-2-aminopropanoyl]pyrrolidine-1-carboxylate
CID 10869549

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate?
The IUPAC name of benzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate (CID 159767794) is benzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate.
What is the SMILES notation for benzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate?
The canonical SMILES for benzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate is C[C@H](CC(=O)OCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N1CCN(C)CC1.
What is the InChIKey of benzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate?
The InChIKey is PCVZWBDYEQTEDZ-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-17(15-20(26)29-16-18-7-4-3-5-8-18)21(27)25-10-6-9-19(25)22(28)24-13-11-23(2)12-14-24/h3-5,7-8,17,19H,6,9-16H2,1-2H3/t17-,19+/m1/s1.
What are the key properties of benzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate?
benzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate has a molecular weight of 401.51 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-methyl-4-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 159767794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).