tert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

C20H37N3O3 — CID 71033381

IUPACtert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)C[C@H]1CNCCN1C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H37N3O3/c1-15(2)12-17-14-21-8-11-23(17)18(24)13-16-6-9-22(10-7-16)19(25)26-20(3,4)5/h15-17,21H,6-14H2,1-5H3/t17-/m0/s1
InChIKeyTWYKGXGNEFPGBB-KRWDZBQOSA-N
MW367.53 g/mol
LogP2.87
Rot. Bonds4

About tert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 71033381) has the molecular formula C20H37N3O3 and a molecular weight of 367.53 g/mol. Its IUPAC name is tert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID71033381
Molecular FormulaC20H37N3O3
Molecular Weight367.53 g/mol
Exact Mass367.28
IUPAC Nametert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
SMILESCC(C)C[C@H]1CNCCN1C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H37N3O3/c1-15(2)12-17-14-21-8-11-23(17)18(24)13-16-6-9-22(10-7-16)19(25)26-20(3,4)5/h15-17,21H,6-14H2,1-5H3/t17-/m0/s1
InChIKeyTWYKGXGNEFPGBB-KRWDZBQOSA-N
XLogP2.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate
CID 84707228
tert-butyl 4-[2-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 49048083
tert-butyl 4-[(2R)-2-aminopropyl]piperidine-1-carboxylate
CID 129406783
tert-butyl 4-[(2S)-2-aminopropyl]piperidine-1-carboxylate
CID 129406782
tert-butyl 2-(2-oxoethyl)piperazine-1-carboxylate
CID 156743978
tert-butyl 4-(2-aminopropyl)piperidine-1-carboxylate;hydrochloride
CID 174994313
tert-butyl 4-[(2R)-2-hydroxypropyl]piperidine-1-carboxylate
CID 70116186
tert-butyl 4-[(2S)-2-ethylpiperazin-1-yl]piperidine-1-carboxylate
CID 59427777
tert-butyl 4-[(pyrrolidin-3-ylamino)methyl]piperidine-1-carboxylate
CID 107241625
2,2,2-trichloro-1-[2-(2-methylpropyl)piperazin-1-yl]ethanone
CID 82250186
tert-butyl 2-(2-methylpropyl)azetidine-1-carboxylate
CID 143769589
tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072229

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate (CID 71033381) is tert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is CC(C)C[C@H]1CNCCN1C(=O)CC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is TWYKGXGNEFPGBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H37N3O3/c1-15(2)12-17-14-21-8-11-23(17)18(24)13-16-6-9-22(10-7-16)19(25)26-20(3,4)5/h15-17,21H,6-14H2,1-5H3/t17-/m0/s1.
What are the key properties of tert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 367.53 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 71033381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).