tert-butyl (2R)-2-[(2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C22H30ClN3O4 — CID 50944090

IUPACtert-butyl (2R)-2-[(2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1Cl
InChIInChI=1S/C22H30ClN3O4/c1-22(2,3)30-21(29)26-13-7-11-18(26)20(28)25-12-6-10-17(25)19(27)24-14-15-8-4-5-9-16(15)23/h4-5,8-9,17-18H,6-7,10-14H2,1-3H3,(H,24,27)/t17-,18-/m1/s1
InChIKeyDANYLUIZWSMRND-QZTJIDSGSA-N
MW435.95 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl (2R)-2-[(2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 50944090) has the molecular formula C22H30ClN3O4 and a molecular weight of 435.95 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID50944090
Molecular FormulaC22H30ClN3O4
Molecular Weight435.95 g/mol
Exact Mass435.19
IUPAC Nametert-butyl (2R)-2-[(2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1Cl
InChIInChI=1S/C22H30ClN3O4/c1-22(2,3)30-21(29)26-13-7-11-18(26)20(28)25-12-6-10-17(25)19(27)24-14-15-8-4-5-9-16(15)23/h4-5,8-9,17-18H,6-7,10-14H2,1-3H3,(H,24,27)/t17-,18-/m1/s1
InChIKeyDANYLUIZWSMRND-QZTJIDSGSA-N
XLogP3.35
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2R)-2-[(2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

Gsk1370319A
CID 67461788
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N-[(2-chloro-4-fluorophenyl)methyl]-1-(1-methylethyl)-5-oxo-prolinamide
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N-[(2-chloro-4-fluorophenyl)methyl]-1-ethyl-5-oxoprolinamide
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(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-5-oxo-1-propylpyrrolidine-2-carboxamide
CID 49864912
(2S)-N-[(2-chloro-4-fluorophenyl)methyl]-1-(2-methylpropyl)-5-oxopyrrolidine-2-carboxamide
CID 49864913
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CID 49864915
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 50944090) is tert-butyl (2R)-2-[(2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1Cl.
What is the InChIKey of tert-butyl (2R)-2-[(2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is DANYLUIZWSMRND-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H30ClN3O4/c1-22(2,3)30-21(29)26-13-7-11-18(26)20(28)25-12-6-10-17(25)19(27)24-14-15-8-4-5-9-16(15)23/h4-5,8-9,17-18H,6-7,10-14H2,1-3H3,(H,24,27)/t17-,18-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 435.95 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(2R)-2-[(2-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 50944090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).