tert-butyl 1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperidine-4-carboxylate

C18H32N2O3 — CID 97220887

IUPACtert-butyl 1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperidine-4-carboxylate
SMILESCC(C)N1CCC[C@H](N2CCC(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C18H32N2O3/c1-13(2)20-10-6-7-15(16(20)21)19-11-8-14(9-12-19)17(22)23-18(3,4)5/h13-15H,6-12H2,1-5H3/t15-/m0/s1
InChIKeyJDVIQHIKDDHHTA-HNNXBMFYSA-N
MW324.47 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl 1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperidine-4-carboxylate

tert-butyl 1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperidine-4-carboxylate (PubChem CID 97220887) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is tert-butyl 1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperidine-4-carboxylate
PubChem CID97220887
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Nametert-butyl 1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperidine-4-carboxylate
SMILESCC(C)N1CCC[C@H](N2CCC(C(=O)OC(C)(C)C)CC2)C1=O
InChIInChI=1S/C18H32N2O3/c1-13(2)20-10-6-7-15(16(20)21)19-11-8-14(9-12-19)17(22)23-18(3,4)5/h13-15H,6-12H2,1-5H3/t15-/m0/s1
InChIKeyJDVIQHIKDDHHTA-HNNXBMFYSA-N
XLogP2.44
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[4-(2-methylpropyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one
CID 97319544
3-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-1-propan-2-ylpiperidin-2-one
CID 167894823
tert-butyl cyclopropanecarboxylate
CID 157212632
3-[3-(methylamino)piperidin-1-yl]-1-propan-2-ylpiperidin-2-one
CID 119919554
3-(4-amino-3,3-dimethylpiperidin-1-yl)-1-propan-2-ylpiperidin-2-one;hydrochloride
CID 120775440
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
CID 175169116
2-[4-(2-oxo-1-propan-2-ylpiperidin-3-yl)piperazin-1-yl]-N-prop-2-enylacetamide
CID 71863184
4-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-N-pyridin-4-ylpiperazine-1-carboxamide
CID 97344495
tert-butyl (2R)-1-propan-2-ylpyrrolidine-2-carboxylate
CID 115320230
tert-butyl 1-methylpiperidine-4-carboxylate;carbon dioxide
CID 161073705
3-[4-(2,3-dimethoxybenzoyl)piperazin-1-yl]-1-propan-2-ylpiperidin-2-one
CID 75468323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperidine-4-carboxylate (CID 97220887) is tert-butyl 1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperidine-4-carboxylate is CC(C)N1CCC[C@H](N2CCC(C(=O)OC(C)(C)C)CC2)C1=O.
What is the InChIKey of tert-butyl 1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperidine-4-carboxylate?
The InChIKey is JDVIQHIKDDHHTA-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H32N2O3/c1-13(2)20-10-6-7-15(16(20)21)19-11-8-14(9-12-19)17(22)23-18(3,4)5/h13-15H,6-12H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl 1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperidine-4-carboxylate?
tert-butyl 1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperidine-4-carboxylate has a molecular weight of 324.47 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 97220887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).