tert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

C15H21ClN4O2 — CID 118221119

IUPACtert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CN(Cc3cnc(Cl)nc3)C[C@H]21
InChIInChI=1S/C15H21ClN4O2/c1-15(2,3)22-14(21)20-8-11-7-19(9-12(11)20)6-10-4-17-13(16)18-5-10/h4-5,11-12H,6-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyNOIKABCJBHUDLZ-VXGBXAGGSA-N
MW324.81 g/mol
LogP2.18
Rot. Bonds2

About tert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate

tert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate (PubChem CID 118221119) has the molecular formula C15H21ClN4O2 and a molecular weight of 324.81 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
PubChem CID118221119
Molecular FormulaC15H21ClN4O2
Molecular Weight324.81 g/mol
Exact Mass324.14
IUPAC Nametert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CN(Cc3cnc(Cl)nc3)C[C@H]21
InChIInChI=1S/C15H21ClN4O2/c1-15(2,3)22-14(21)20-8-11-7-19(9-12(11)20)6-10-4-17-13(16)18-5-10/h4-5,11-12H,6-9H2,1-3H3/t11-,12-/m1/s1
InChIKeyNOIKABCJBHUDLZ-VXGBXAGGSA-N
XLogP2.18
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (1S,5R)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 118220628
tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 155904318
5-(bromomethyl)-2-chloropyrimidine;tert-butyl 3-morpholin-4-yl-8-azabicyclo[3.2.1]octane-8-carboxylate;4-[3-[(2-chloropyrimidin-5-yl)methyl]-3-azabicyclo[3.2.1]octan-8-yl]morpholine
CID 158245382
tert-butyl 3-(6-chloropyrazin-2-yl)-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 87621908
tert-butyl 7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;7-[(2-chloropyrimidin-5-yl)methyl]-2,7-diazaspiro[3.5]nonane
CID 159441699
tert-butyl 4-[(2-aminopyrimidin-5-yl)methyl]piperazine-1-carboxylate
CID 122657592
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064
(1R,5S)-6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.2.0]heptane-3-carboxylic acid
CID 23532193
tert-butyl 3-acetyl-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate
CID 126758495
5-(bromomethyl)-2-chloropyrimidine;tert-butyl 8-[(2-chloropyrimidin-5-yl)methyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate;tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 157465675
tert-butyl 2-[(4-chlorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate;5-[(4-chlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 162120116
tert-butyl 5-(aminomethyl)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 130003267

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate (CID 118221119) is tert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CN(Cc3cnc(Cl)nc3)C[C@H]21.
What is the InChIKey of tert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
The InChIKey is NOIKABCJBHUDLZ-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H21ClN4O2/c1-15(2,3)22-14(21)20-8-11-7-19(9-12(11)20)6-10-4-17-13(16)18-5-10/h4-5,11-12H,6-9H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of tert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate?
tert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate has a molecular weight of 324.81 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[(2-chloropyrimidin-5-yl)methyl]-3,6-diazabicyclo[3.2.0]heptane-6-carboxylate is sourced from PubChem (CID 118221119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).