tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate

C17H25ClN4O4 — CID 59507999

IUPACtert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cc(Cl)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C17H25ClN4O4/c1-17(2,3)26-16(23)22-5-4-12(11-22)25-14-10-13(18)19-15(20-14)21-6-8-24-9-7-21/h10,12H,4-9,11H2,1-3H3/t12-/m0/s1
InChIKeyWVYZDRRGQXGCSC-LBPRGKRZSA-N
MW384.86 g/mol
LogP2.35
Rot. Bonds3

About tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate (PubChem CID 59507999) has the molecular formula C17H25ClN4O4 and a molecular weight of 384.86 g/mol. Its IUPAC name is tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
PubChem CID59507999
Molecular FormulaC17H25ClN4O4
Molecular Weight384.86 g/mol
Exact Mass384.16
IUPAC Nametert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Oc2cc(Cl)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C17H25ClN4O4/c1-17(2,3)26-16(23)22-5-4-12(11-22)25-14-10-13(18)19-15(20-14)21-6-8-24-9-7-21/h10,12H,4-9,11H2,1-3H3/t12-/m0/s1
InChIKeyWVYZDRRGQXGCSC-LBPRGKRZSA-N
XLogP2.35
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 143514654
1-[3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidin-1-yl]ethanone;tert-butyl 3-[6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-ylpyrimidin-4-yl]oxypyrrolidine-1-carboxylate;tert-butyl 3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate;5-(2-morpholin-4-yl-6-pyrrolidin-3-yloxypyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 161132437
tert-butyl (3R)-3-(2,6-dimethylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 153376550
tert-butyl 3-(6-chloropyridazin-3-yl)oxypyrrolidine-1-carboxylate
CID 71629716
tert-butyl (3S)-3-[(6-amino-4-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 170725757
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
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-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl (3S)-3-(6-ethoxy-2-methylsulfanylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 66569866
tert-butyl (3R)-3-(1-methylimidazo[4,5-b]pyrazin-5-yl)oxypyrrolidine-1-carboxylate
CID 170743529
tert-butyl 4-(6-methyl-2-morpholin-4-ylpyrimidine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 95752738

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate (CID 59507999) is tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Oc2cc(Cl)nc(N3CCOCC3)n2)C1.
What is the InChIKey of tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate?
The InChIKey is WVYZDRRGQXGCSC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H25ClN4O4/c1-17(2,3)26-16(23)22-5-4-12(11-22)25-14-10-13(18)19-15(20-14)21-6-8-24-9-7-21/h10,12H,4-9,11H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate has a molecular weight of 384.86 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(6-chloro-2-morpholin-4-ylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59507999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).