tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate

C16H19ClN4O3 — CID 141379326

IUPACtert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ncnc3ccc(Cl)nc23)C1
InChIInChI=1S/C16H19ClN4O3/c1-16(2,3)24-15(22)21-7-6-10(8-21)23-14-13-11(18-9-19-14)4-5-12(17)20-13/h4-5,9-10H,6-8H2,1-3H3/t10-/m0/s1
InChIKeyVRFXRUIPZDAOGU-JTQLQIEISA-N
MW350.81 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate (PubChem CID 141379326) has the molecular formula C16H19ClN4O3 and a molecular weight of 350.81 g/mol. Its IUPAC name is tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate
PubChem CID141379326
Molecular FormulaC16H19ClN4O3
Molecular Weight350.81 g/mol
Exact Mass350.11
IUPAC Nametert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2ncnc3ccc(Cl)nc23)C1
InChIInChI=1S/C16H19ClN4O3/c1-16(2,3)24-15(22)21-7-6-10(8-21)23-14-13-11(18-9-19-14)4-5-12(17)20-13/h4-5,9-10H,6-8H2,1-3H3/t10-/m0/s1
InChIKeyVRFXRUIPZDAOGU-JTQLQIEISA-N
XLogP3.07
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[4-(4-chloro-3-ethynylphenoxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 156532159
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl (3R)-3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 58548011
tert-butyl 3-(3-chloropyrazin-2-yl)oxypyrrolidine-1-carboxylate
CID 76819357
tert-butyl 3-(6-chloropyridazin-3-yl)oxypyrrolidine-1-carboxylate
CID 71629716
tert-butyl (3S)-3-[4-[(5-chloro-3-pyridinyl)amino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538234
tert-butyl 3-[4-(1,2-benzoxazol-6-yloxy)pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 156504839
tert-butyl 7-(6-chloropyrido[3,2-d]pyrimidin-4-yl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 171852835
tert-butyl 3-(2-amino-6-chloropyrido[3,2-d]pyrimidin-4-yl)pyrrolidine-1-carboxylate
CID 175342359
tert-butyl (3R)-3-[(3-bromo-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 97102850
tert-butyl 3-[9-ethyl-8-[methyl(propan-2-yl)amino]purin-6-yl]oxypyrrolidine-1-carboxylate
CID 118377594
tert-butyl (3S)-3-[4-[4-chloro-3-(cyclopropylmethoxy)anilino]pyrido[3,2-d]pyrimidin-6-yl]oxypyrrolidine-1-carboxylate
CID 166538445

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate (CID 141379326) is tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2ncnc3ccc(Cl)nc23)C1.
What is the InChIKey of tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate?
The InChIKey is VRFXRUIPZDAOGU-JTQLQIEISA-N. The full InChI is InChI=1S/C16H19ClN4O3/c1-16(2,3)24-15(22)21-7-6-10(8-21)23-14-13-11(18-9-19-14)4-5-12(17)20-13/h4-5,9-10H,6-8H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 350.81 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(6-chloropyrido[3,2-d]pyrimidin-4-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 141379326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).