benzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate

C22H33N3O3 — CID 58007371

IUPACbenzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate
SMILESCCC1CC[C@@H](CN2CCN(C(C)=O)[C@H](C)C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H33N3O3/c1-4-20-10-11-21(15-23-12-13-24(18(3)26)17(2)14-23)25(20)22(27)28-16-19-8-6-5-7-9-19/h5-9,17,20-21H,4,10-16H2,1-3H3/t17-,20?,21+/m1/s1
InChIKeyKSAPBPPNYWSDOD-LYHOZKKVSA-N
MW387.52 g/mol
LogP3.12
Rot. Bonds5

About benzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate

benzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate (PubChem CID 58007371) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is benzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate
PubChem CID58007371
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Namebenzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate
SMILESCCC1CC[C@@H](CN2CCN(C(C)=O)[C@H](C)C2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C22H33N3O3/c1-4-20-10-11-21(15-23-12-13-24(18(3)26)17(2)14-23)25(20)22(27)28-16-19-8-6-5-7-9-19/h5-9,17,20-21H,4,10-16H2,1-3H3/t17-,20?,21+/m1/s1
InChIKeyKSAPBPPNYWSDOD-LYHOZKKVSA-N
XLogP3.12
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023009
benzyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023012
(2S,5R)-5-ethyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;1-[(2R)-4-[(2S,5R)-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone
CID 162182497
tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 175984578
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate
CID 67044013
benzyl (2S,5R)-2-(methoxymethyl)-5-methylpyrrolidine-1-carboxylate
CID 102294969
benzyl (2R,5R)-2-(2-oxopropyl)-5-phenylpyrrolidine-1-carboxylate
CID 102084079
benzyl (2R)-4-[(5-hydroxy-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate
CID 122435525
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
benzyl 2,4-dimethylazepane-1-carboxylate
CID 118248110

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate (CID 58007371) is benzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate is CCC1CC[C@@H](CN2CCN(C(C)=O)[C@H](C)C2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate?
The InChIKey is KSAPBPPNYWSDOD-LYHOZKKVSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-4-20-10-11-21(15-23-12-13-24(18(3)26)17(2)14-23)25(20)22(27)28-16-19-8-6-5-7-9-19/h5-9,17,20-21H,4,10-16H2,1-3H3/t17-,20?,21+/m1/s1.
What are the key properties of benzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate?
benzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(3R)-4-acetyl-3-methylpiperazin-1-yl]methyl]-5-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58007371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).