tert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

C28H36ClN5O3 — CID 67339256

IUPACtert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)C4(c5ccc(Cl)cc5)CCN(C(=O)OC(C)(C)C)C4)CC3)c21
InChIInChI=1S/C28H36ClN5O3/c1-19-5-10-22-23(19)24(31-18-30-22)32-13-15-33(16-14-32)25(35)28(20-6-8-21(29)9-7-20)11-12-34(17-28)26(36)37-27(2,3)4/h6-9,18-19H,5,10-17H2,1-4H3/t19-,28?/m1/s1
InChIKeyNWHHNPNZBXPLDK-OJQMSQGESA-N
MW526.08 g/mol
LogP4.41
Rot. Bonds3

About tert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 67339256) has the molecular formula C28H36ClN5O3 and a molecular weight of 526.08 g/mol. Its IUPAC name is tert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID67339256
Molecular FormulaC28H36ClN5O3
Molecular Weight526.08 g/mol
Exact Mass525.25
IUPAC Nametert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)C4(c5ccc(Cl)cc5)CCN(C(=O)OC(C)(C)C)C4)CC3)c21
InChIInChI=1S/C28H36ClN5O3/c1-19-5-10-22-23(19)24(31-18-30-22)32-13-15-33(16-14-32)25(35)28(20-6-8-21(29)9-7-20)11-12-34(17-28)26(36)37-27(2,3)4/h6-9,18-19H,5,10-17H2,1-4H3/t19-,28?/m1/s1
InChIKeyNWHHNPNZBXPLDK-OJQMSQGESA-N
XLogP4.41
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.08
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 67339256) is tert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is C[C@@H]1CCc2ncnc(N3CCN(C(=O)C4(c5ccc(Cl)cc5)CCN(C(=O)OC(C)(C)C)C4)CC3)c21.
What is the InChIKey of tert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is NWHHNPNZBXPLDK-OJQMSQGESA-N. The full InChI is InChI=1S/C28H36ClN5O3/c1-19-5-10-22-23(19)24(31-18-30-22)32-13-15-33(16-14-32)25(35)28(20-6-8-21(29)9-7-20)11-12-34(17-28)26(36)37-27(2,3)4/h6-9,18-19H,5,10-17H2,1-4H3/t19-,28?/m1/s1.
What are the key properties of tert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 526.08 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-chlorophenyl)-3-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67339256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).