tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate

C21H31NO4 — CID 11792947

IUPACtert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
SMILESCCOC(=O)C[C@@]1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31NO4/c1-5-25-18(23)15-21(14-17-10-7-6-8-11-17)12-9-13-22(16-21)19(24)26-20(2,3)4/h6-8,10-11H,5,9,12-16H2,1-4H3/t21-/m0/s1
InChIKeyAMPMUJGQYVUVNJ-NRFANRHFSA-N
MW361.48 g/mol
LogP4.20
Rot. Bonds5

About tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate

tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate (PubChem CID 11792947) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
PubChem CID11792947
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
SMILESCCOC(=O)C[C@@]1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31NO4/c1-5-25-18(23)15-21(14-17-10-7-6-8-11-17)12-9-13-22(16-21)19(24)26-20(2,3)4/h6-8,10-11H,5,9,12-16H2,1-4H3/t21-/m0/s1
InChIKeyAMPMUJGQYVUVNJ-NRFANRHFSA-N
XLogP4.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-3-benzyl-3-[2-(ethylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 10808505
tert-butyl 4-benzyl-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 143220733
tert-butyl (3R)-3-benzyl-3-hydroxypiperidine-1-carboxylate
CID 97114215
tert-butyl (3R)-3-amino-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 97111496
tert-butyl (3S)-3-[(3S)-3-amino-4-methoxy-2-oxobutyl]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 158561994
tert-butyl 3-acetyl-3-benzylpiperidine-1-carboxylate
CID 20592687
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl (3S)-3-amino-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylate
CID 146631053
(3S)-3-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;(1S)-1-phenylethanamine
CID 118704803
tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82664676
tert-butyl (3R)-3-(3-ethoxy-3-oxopropyl)-3-fluoropiperidine-1-carboxylate
CID 126739379
tert-butyl (5R)-2-benzyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 86326943

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate (CID 11792947) is tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate is CCOC(=O)C[C@@]1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate?
The InChIKey is AMPMUJGQYVUVNJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H31NO4/c1-5-25-18(23)15-21(14-17-10-7-6-8-11-17)12-9-13-22(16-21)19(24)26-20(2,3)4/h6-8,10-11H,5,9,12-16H2,1-4H3/t21-/m0/s1.
What are the key properties of tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-benzyl-3-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate is sourced from PubChem (CID 11792947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).