tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate

C15H21Cl2N3O3 — CID 170931453

IUPACtert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)c2c(Cl)ncnc2Cl)CC1
InChIInChI=1S/C15H21Cl2N3O3/c1-15(2,3)23-14(22)20-6-4-9(5-7-20)11(21)10-12(16)18-8-19-13(10)17/h8-9,11,21H,4-7H2,1-3H3
InChIKeyFMJXDQWNJWLORH-UHFFFAOYSA-N
MW362.26 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate

tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate (PubChem CID 170931453) has the molecular formula C15H21Cl2N3O3 and a molecular weight of 362.26 g/mol. Its IUPAC name is tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate
PubChem CID170931453
Molecular FormulaC15H21Cl2N3O3
Molecular Weight362.26 g/mol
Exact Mass361.10
IUPAC Nametert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)c2c(Cl)ncnc2Cl)CC1
InChIInChI=1S/C15H21Cl2N3O3/c1-15(2,3)23-14(22)20-6-4-9(5-7-20)11(21)10-12(16)18-8-19-13(10)17/h8-9,11,21H,4-7H2,1-3H3
InChIKeyFMJXDQWNJWLORH-UHFFFAOYSA-N
XLogP3.46
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl 4-[hydroxy-(6-methyl-3-pyridinyl)methyl]piperidine-1-carboxylate;ethane
CID 163385940
tert-butyl 4-[(3-chloro-5-methoxyphenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 155220782
tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 89125726
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-(4-chloro-6,7-dihydropyrimido[5,4-b][1,4]oxazin-8-yl)piperidine-1-carboxylate
CID 58293623
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
tert-butyl 4-[(1R,2S)-2-amino-1-hydroxybutyl]piperidine-1-carboxylate
CID 86336778
tert-butyl 4-[(1S)-1-fluoro-2-oxoethyl]piperidine-1-carboxylate
CID 126741779
ethyl 4-chloro-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 87095976
tert-butyl 4-[(6-chloropurin-9-yl)methyl]piperidine-1-carboxylate
CID 22309587
tert-butyl 4-(4-amino-6-chloropyrimidine-5-carboximidoyl)piperidine-1-carboxylate
CID 174277550

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate (CID 170931453) is tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(O)c2c(Cl)ncnc2Cl)CC1.
What is the InChIKey of tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
The InChIKey is FMJXDQWNJWLORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N3O3/c1-15(2,3)23-14(22)20-6-4-9(5-7-20)11(21)10-12(16)18-8-19-13(10)17/h8-9,11,21H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate has a molecular weight of 362.26 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4,6-dichloropyrimidin-5-yl)-hydroxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 170931453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).