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Tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

C27H29N3O4 — CID 156839517

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(Oc3ccncc3)c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H29N3O4/c1-27(2,3)34-26(32)30-17-23(19-8-5-4-6-9-19)24(18-30)25(31)29-20-10-7-11-22(16-20)33-21-12-14-28-15-13-21/h4-16,23-24H,17-18H2,1-3H3,(H,29,31)/t23-,24+/m0/s1
InChIKeyLHYKFEZWZPCIEJ-BJKOFHAPSA-N
MW459.55 g/mol
LogP5.46
Rot. Bonds5

About Tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate

Tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 156839517) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound NameTert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID156839517
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Nametert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(Oc3ccncc3)c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H29N3O4/c1-27(2,3)34-26(32)30-17-23(19-8-5-4-6-9-19)24(18-30)25(31)29-20-10-7-11-22(16-20)33-21-12-14-28-15-13-21/h4-16,23-24H,17-18H2,1-3H3,(H,29,31)/t23-,24+/m0/s1
InChIKeyLHYKFEZWZPCIEJ-BJKOFHAPSA-N
XLogP5.46
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of Tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate (CID 156839517) is tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for Tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for Tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](C(=O)Nc2cccc(Oc3ccncc3)c2)[C@H](c2ccccc2)C1.
What is the InChIKey of Tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is LHYKFEZWZPCIEJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-27(2,3)34-26(32)30-17-23(19-8-5-4-6-9-19)24(18-30)25(31)29-20-10-7-11-22(16-20)33-21-12-14-28-15-13-21/h4-16,23-24H,17-18H2,1-3H3,(H,29,31)/t23-,24+/m0/s1.
What are the key properties of Tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate?
Tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 459.55 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (3R,4S)-3-phenyl-4-[(3-pyridin-4-yloxyphenyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 156839517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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