tert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate

C24H32ClN3O5 — CID 163995788

IUPACtert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCn2c(=O)cc(Cl)n(COCc3ccccc3)c2=O)C1
InChIInChI=1S/C24H32ClN3O5/c1-24(2,3)33-23(31)26-12-7-10-18(15-26)11-13-27-21(29)14-20(25)28(22(27)30)17-32-16-19-8-5-4-6-9-19/h4-6,8-9,14,18H,7,10-13,15-17H2,1-3H3
InChIKeyUEOTWJUBYYSPBH-UHFFFAOYSA-N
MW477.99 g/mol
LogP3.87
Rot. Bonds7

About tert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate

tert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate (PubChem CID 163995788) has the molecular formula C24H32ClN3O5 and a molecular weight of 477.99 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate
PubChem CID163995788
Molecular FormulaC24H32ClN3O5
Molecular Weight477.99 g/mol
Exact Mass477.20
IUPAC Nametert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CCn2c(=O)cc(Cl)n(COCc3ccccc3)c2=O)C1
InChIInChI=1S/C24H32ClN3O5/c1-24(2,3)33-23(31)26-12-7-10-18(15-26)11-13-27-21(29)14-20(25)28(22(27)30)17-32-16-19-8-5-4-6-9-19/h4-6,8-9,14,18H,7,10-13,15-17H2,1-3H3
InChIKeyUEOTWJUBYYSPBH-UHFFFAOYSA-N
XLogP3.87
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
tert-butyl 3-[(6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 21090321
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 161023380
tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 97172197
tert-butyl (3R)-3-[3-[(6-chloro-3-pyridinyl)methoxy]propyl]piperidine-1-carboxylate
CID 97172086
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
tert-butyl 3-[2-(4-chloro-2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carboxylate
CID 168686816
tert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 21090320
tert-butyl (3R)-3-(phenoxymethyl)piperidine-1-carboxylate
CID 68644853
tert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate
CID 97172108
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate (CID 163995788) is tert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CCn2c(=O)cc(Cl)n(COCc3ccccc3)c2=O)C1.
What is the InChIKey of tert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is UEOTWJUBYYSPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O5/c1-24(2,3)33-23(31)26-12-7-10-18(15-26)11-13-27-21(29)14-20(25)28(22(27)30)17-32-16-19-8-5-4-6-9-19/h4-6,8-9,14,18H,7,10-13,15-17H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 477.99 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-chloro-2,6-dioxo-3-(phenylmethoxymethyl)pyrimidin-1-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 163995788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).