tert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate

C13H20ClN5O3 — CID 90225751

IUPACtert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H](Nc2ncnc(N)c2Cl)C1
InChIInChI=1S/C13H20ClN5O3/c1-13(2,3)22-12(21)19-4-7(8(20)5-19)18-11-9(14)10(15)16-6-17-11/h6-8,20H,4-5H2,1-3H3,(H3,15,16,17,18)/t7-,8+/m1/s1
InChIKeyHNSKMJMVBXETES-SFYZADRCSA-N
MW329.79 g/mol
LogP1.10
Rot. Bonds2

About tert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 90225751) has the molecular formula C13H20ClN5O3 and a molecular weight of 329.79 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID90225751
Molecular FormulaC13H20ClN5O3
Molecular Weight329.79 g/mol
Exact Mass329.13
IUPAC Nametert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)[C@H](Nc2ncnc(N)c2Cl)C1
InChIInChI=1S/C13H20ClN5O3/c1-13(2,3)22-12(21)19-4-7(8(20)5-19)18-11-9(14)10(15)16-6-17-11/h6-8,20H,4-5H2,1-3H3,(H3,15,16,17,18)/t7-,8+/m1/s1
InChIKeyHNSKMJMVBXETES-SFYZADRCSA-N
XLogP1.10
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 6-[(6-amino-5-chloropyrimidin-4-yl)amino]-2-azaspiro[3.3]heptane-2-carboxylate
CID 71113288
tert-butyl (3R,4R)-3-[(3,5-dimethyl-2-pyridinyl)amino]-4-hydroxypyrrolidine-1-carboxylate
CID 134494361
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 71593672
tert-butyl (3R,4R)-3-(cyclohexylamino)-4-hydroxypyrrolidine-1-carboxylate
CID 53269647
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 75997763
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 126660696
tert-butyl 3-acetamido-4-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-amino-4-hydroxypyrrolidine-1-carboxylate
CID 157460491
tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate
CID 90406004
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 145011201

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate (CID 90225751) is tert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)[C@H](Nc2ncnc(N)c2Cl)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is HNSKMJMVBXETES-SFYZADRCSA-N. The full InChI is InChI=1S/C13H20ClN5O3/c1-13(2,3)22-12(21)19-4-7(8(20)5-19)18-11-9(14)10(15)16-6-17-11/h6-8,20H,4-5H2,1-3H3,(H3,15,16,17,18)/t7-,8+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 329.79 g/mol, XLogP of 1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-[(6-amino-5-chloropyrimidin-4-yl)amino]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90225751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).