tert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate;(3R)-3-(2-oxo-2-piperidin-2-ylethyl)piperidin-2-one

C28H47N5O6 — CID 123663960

IUPACtert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate;(3R)-3-(2-oxo-2-piperidin-2-ylethyl)piperidin-2-one
SMILESCC(C)(C)OC(=O)N1CCNC(C(=O)C[C@H]2CCCNC2=O)C1.O=C(C[C@H]1CCCNC1=O)C1CCCCN1
InChIInChI=1S/C16H27N3O4.C12H20N2O2/c1-16(2,3)23-15(22)19-8-7-17-12(10-19)13(20)9-11-5-4-6-18-14(11)21;15-11(10-5-1-2-6-13-10)8-9-4-3-7-14-12(9)16/h11-12,17H,4-10H2,1-3H3,(H,18,21);9-10,13H,1-8H2,(H,14,16)/t11-,12?;9-,10?/m11/s1
InChIKeyHMZSBRZIIHRFAT-QEMDNRATSA-N
MW549.71 g/mol
LogP1.29
Rot. Bonds6

About tert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate;(3R)-3-(2-oxo-2-piperidin-2-ylethyl)piperidin-2-one

tert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate;(3R)-3-(2-oxo-2-piperidin-2-ylethyl)piperidin-2-one (PubChem CID 123663960) has the molecular formula C28H47N5O6 and a molecular weight of 549.71 g/mol. Its IUPAC name is tert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate;(3R)-3-(2-oxo-2-piperidin-2-ylethyl)piperidin-2-one.

Molecular Properties

Compound Nametert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate;(3R)-3-(2-oxo-2-piperidin-2-ylethyl)piperidin-2-one
PubChem CID123663960
Molecular FormulaC28H47N5O6
Molecular Weight549.71 g/mol
Exact Mass549.35
IUPAC Nametert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate;(3R)-3-(2-oxo-2-piperidin-2-ylethyl)piperidin-2-one
SMILESCC(C)(C)OC(=O)N1CCNC(C(=O)C[C@H]2CCCNC2=O)C1.O=C(C[C@H]1CCCNC1=O)C1CCCCN1
InChIInChI=1S/C16H27N3O4.C12H20N2O2/c1-16(2,3)23-15(22)19-8-7-17-12(10-19)13(20)9-11-5-4-6-18-14(11)21;15-11(10-5-1-2-6-13-10)8-9-4-3-7-14-12(9)16/h11-12,17H,4-10H2,1-3H3,(H,18,21);9-10,13H,1-8H2,(H,14,16)/t11-,12?;9-,10?/m11/s1
InChIKeyHMZSBRZIIHRFAT-QEMDNRATSA-N
XLogP1.29
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.71
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate;(3R)-3-(2-oxo-2-piperidin-2-ylethyl)piperidin-2-one with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,3S,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 168183308
tert-butyl (1S,3R,4S)-3-[[(2S)-1-amino-1-oxo-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl]carbamoyl]-5,5-difluoro-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 175856047
tert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate
CID 58467820
Boc-Ala(2-piperidyl)-bAla-4-piperidyl
CID 141908995
1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-4-yl)propan-1-one
CID 158326031
1-ethyl-4-(2-methylpropyl)piperazine;2-methyl-N-(1-methylpiperidin-4-yl)propanamide;2-methyl-1-(1-methylpiperidin-2-yl)propan-1-one;2-methyl-1-(1-methylpiperidin-3-yl)propan-1-one
CID 158507072
3-Aminobutan-2-one;2,5-dimethyl-1,4-diazabicyclo[2.2.2]octane;3,6-dimethylheptane-2,5-dione;2,5-dimethylpiperidine;3,6-dimethylpiperidine-2,5-dione;2-methylpropanoic acid
CID 161601751
tert-butyl (3R)-3-cyclohexyl-5-oxopiperazine-1-carboxylate;(6S)-6-cyclohexylpiperidin-2-one
CID 162256448
1-[(2S)-2-[(3S)-3-[(7S)-8-[3-(2-amino-2-oxoethyl)piperidin-1-yl]-2,5-dimethyl-7-[(3S)-3-(2-methylpropyl)-2-oxopiperazin-1-yl]-8-oxooctyl]-2-oxopiperazin-1-yl]-4-methylpentanoyl]piperidine-4-carboxamide
CID 166659451
tert-butyl N-[(1R)-1-cyclohexyl-2-oxo-2-[4-(2-oxo-2-piperazin-1-ylethyl)piperidin-1-yl]ethyl]carbamate
CID 176580010
Tert-butyl 4-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]piperidin-3-yl]piperidine-1-carboxylate
CID 176895166
tert-butyl N-[1-cyclohexyl-2-[4-[[4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]piperazin-1-yl]methyl]piperidin-1-yl]-2-oxoethyl]carbamate
CID 176578963

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate;(3R)-3-(2-oxo-2-piperidin-2-ylethyl)piperidin-2-one?
The IUPAC name of tert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate;(3R)-3-(2-oxo-2-piperidin-2-ylethyl)piperidin-2-one (CID 123663960) is tert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate;(3R)-3-(2-oxo-2-piperidin-2-ylethyl)piperidin-2-one.
What is the SMILES notation for tert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate;(3R)-3-(2-oxo-2-piperidin-2-ylethyl)piperidin-2-one?
The canonical SMILES for tert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate;(3R)-3-(2-oxo-2-piperidin-2-ylethyl)piperidin-2-one is CC(C)(C)OC(=O)N1CCNC(C(=O)C[C@H]2CCCNC2=O)C1.O=C(C[C@H]1CCCNC1=O)C1CCCCN1.
What is the InChIKey of tert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate;(3R)-3-(2-oxo-2-piperidin-2-ylethyl)piperidin-2-one?
The InChIKey is HMZSBRZIIHRFAT-QEMDNRATSA-N. The full InChI is InChI=1S/C16H27N3O4.C12H20N2O2/c1-16(2,3)23-15(22)19-8-7-17-12(10-19)13(20)9-11-5-4-6-18-14(11)21;15-11(10-5-1-2-6-13-10)8-9-4-3-7-14-12(9)16/h11-12,17H,4-10H2,1-3H3,(H,18,21);9-10,13H,1-8H2,(H,14,16)/t11-,12?;9-,10?/m11/s1.
What are the key properties of tert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate;(3R)-3-(2-oxo-2-piperidin-2-ylethyl)piperidin-2-one?
tert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate;(3R)-3-(2-oxo-2-piperidin-2-ylethyl)piperidin-2-one has a molecular weight of 549.71 g/mol, XLogP of 1.29, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(3R)-2-oxopiperidin-3-yl]acetyl]piperazine-1-carboxylate;(3R)-3-(2-oxo-2-piperidin-2-ylethyl)piperidin-2-one is sourced from PubChem (CID 123663960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).