tert-butyl 3-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoate

C19H28ClN3O3 — CID 155350615

IUPACtert-butyl 3-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoate
SMILESC[C@@H]1COCCN1c1nc(Cl)nc2c1CC(CCC(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H28ClN3O3/c1-12-11-25-8-7-23(12)17-14-9-13(10-15(14)21-18(20)22-17)5-6-16(24)26-19(2,3)4/h12-13H,5-11H2,1-4H3/t12-,13?/m1/s1
InChIKeyOLGMBEAMBQEWFY-PZORYLMUSA-N
MW381.90 g/mol
LogP3.19
Rot. Bonds4

About tert-butyl 3-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoate

tert-butyl 3-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoate (PubChem CID 155350615) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is tert-butyl 3-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoate
PubChem CID155350615
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Nametert-butyl 3-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoate
SMILESC[C@@H]1COCCN1c1nc(Cl)nc2c1CC(CCC(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H28ClN3O3/c1-12-11-25-8-7-23(12)17-14-9-13(10-15(14)21-18(20)22-17)5-6-16(24)26-19(2,3)4/h12-13H,5-11H2,1-4H3/t12-,13?/m1/s1
InChIKeyOLGMBEAMBQEWFY-PZORYLMUSA-N
XLogP3.19
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoate (CID 155350615) is tert-butyl 3-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoate is C[C@@H]1COCCN1c1nc(Cl)nc2c1CC(CCC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoate?
The InChIKey is OLGMBEAMBQEWFY-PZORYLMUSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-12-11-25-8-7-23(12)17-14-9-13(10-15(14)21-18(20)22-17)5-6-16(24)26-19(2,3)4/h12-13H,5-11H2,1-4H3/t12-,13?/m1/s1.
What are the key properties of tert-butyl 3-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoate?
tert-butyl 3-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoate has a molecular weight of 381.90 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-chloro-4-[(3R)-3-methylmorpholin-4-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 155350615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).