tert-butyl 1-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-4-carboxylate

C17H27N3O3 — CID 137081941

IUPACtert-butyl 1-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-4-carboxylate
SMILESCc1cc(=O)[nH]c([C@H](C)N2CCC(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H27N3O3/c1-11-10-14(21)19-15(18-11)12(2)20-8-6-13(7-9-20)16(22)23-17(3,4)5/h10,12-13H,6-9H2,1-5H3,(H,18,19,21)/t12-/m0/s1
InChIKeyPHLNVCUVIMTWEV-LBPRGKRZSA-N
MW321.42 g/mol
LogP2.19
Rot. Bonds3

About tert-butyl 1-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-4-carboxylate

tert-butyl 1-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-4-carboxylate (PubChem CID 137081941) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 1-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-4-carboxylate
PubChem CID137081941
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Nametert-butyl 1-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-4-carboxylate
SMILESCc1cc(=O)[nH]c([C@H](C)N2CCC(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C17H27N3O3/c1-11-10-14(21)19-15(18-11)12(2)20-8-6-13(7-9-20)16(22)23-17(3,4)5/h10,12-13H,6-9H2,1-5H3,(H,18,19,21)/t12-/m0/s1
InChIKeyPHLNVCUVIMTWEV-LBPRGKRZSA-N
XLogP2.19
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-4-carboxylate (CID 137081941) is tert-butyl 1-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-4-carboxylate is Cc1cc(=O)[nH]c([C@H](C)N2CCC(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 1-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-4-carboxylate?
The InChIKey is PHLNVCUVIMTWEV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-11-10-14(21)19-15(18-11)12(2)20-8-6-13(7-9-20)16(22)23-17(3,4)5/h10,12-13H,6-9H2,1-5H3,(H,18,19,21)/t12-/m0/s1.
What are the key properties of tert-butyl 1-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-4-carboxylate?
tert-butyl 1-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-4-carboxylate has a molecular weight of 321.42 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(1S)-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 137081941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).