tert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate

C28H40FN3O5 — CID 135281779

IUPACtert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@H](C(=O)Nc2cc([C@@H](CCC3CC3)N3CCCCC3=O)ccc2F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H40FN3O5/c1-28(2,3)37-27(35)32-17-20(36-4)16-24(32)26(34)30-22-15-19(11-12-21(22)29)23(13-10-18-8-9-18)31-14-6-5-7-25(31)33/h11-12,15,18,20,23-24H,5-10,13-14,16-17H2,1-4H3,(H,30,34)/t20-,23-,24-/m1/s1
InChIKeyKZZGCBBLZLVYJD-AGILITTLSA-N
MW517.64 g/mol
LogP5.03
Rot. Bonds8

About tert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate

tert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 135281779) has the molecular formula C28H40FN3O5 and a molecular weight of 517.64 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate
PubChem CID135281779
Molecular FormulaC28H40FN3O5
Molecular Weight517.64 g/mol
Exact Mass517.30
IUPAC Nametert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@H](C(=O)Nc2cc([C@@H](CCC3CC3)N3CCCCC3=O)ccc2F)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C28H40FN3O5/c1-28(2,3)37-27(35)32-17-20(36-4)16-24(32)26(34)30-22-15-19(11-12-21(22)29)23(13-10-18-8-9-18)31-14-6-5-7-25(31)33/h11-12,15,18,20,23-24H,5-10,13-14,16-17H2,1-4H3,(H,30,34)/t20-,23-,24-/m1/s1
InChIKeyKZZGCBBLZLVYJD-AGILITTLSA-N
XLogP5.03
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.64
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate (CID 135281779) is tert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate is CO[C@@H]1C[C@H](C(=O)Nc2cc([C@@H](CCC3CC3)N3CCCCC3=O)ccc2F)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is KZZGCBBLZLVYJD-AGILITTLSA-N. The full InChI is InChI=1S/C28H40FN3O5/c1-28(2,3)37-27(35)32-17-20(36-4)16-24(32)26(34)30-22-15-19(11-12-21(22)29)23(13-10-18-8-9-18)31-14-6-5-7-25(31)33/h11-12,15,18,20,23-24H,5-10,13-14,16-17H2,1-4H3,(H,30,34)/t20-,23-,24-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 517.64 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-[[5-[(1R)-3-cyclopropyl-1-(2-oxopiperidin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 135281779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).