tert-butyl (2S,3S,5S)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-3-[[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate

C27H35F3N4O5 — CID 58854672

IUPACtert-butyl (2S,3S,5S)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-3-[[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1[C@@H](C(=O)N[C@@H]2C[C@H]2c2cccc(C(F)(F)F)c2)C[C@@H](C(=O)N2CCC[C@H]2C(N)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35F3N4O5/c1-14-17(23(36)32-19-12-18(19)15-7-5-8-16(11-15)27(28,29)30)13-21(34(14)25(38)39-26(2,3)4)24(37)33-10-6-9-20(33)22(31)35/h5,7-8,11,14,17-21H,6,9-10,12-13H2,1-4H3,(H2,31,35)(H,32,36)/t14-,17-,18-,19+,20-,21-/m0/s1
InChIKeyDKVFPEAGGLKULF-PJFUUTOZSA-N
MW552.59 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl (2S,3S,5S)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-3-[[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S,5S)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-3-[[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 58854672) has the molecular formula C27H35F3N4O5 and a molecular weight of 552.59 g/mol. Its IUPAC name is tert-butyl (2S,3S,5S)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-3-[[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,5S)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-3-[[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID58854672
Molecular FormulaC27H35F3N4O5
Molecular Weight552.59 g/mol
Exact Mass552.26
IUPAC Nametert-butyl (2S,3S,5S)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-3-[[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESC[C@H]1[C@@H](C(=O)N[C@@H]2C[C@H]2c2cccc(C(F)(F)F)c2)C[C@@H](C(=O)N2CCC[C@H]2C(N)=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35F3N4O5/c1-14-17(23(36)32-19-12-18(19)15-7-5-8-16(11-15)27(28,29)30)13-21(34(14)25(38)39-26(2,3)4)24(37)33-10-6-9-20(33)22(31)35/h5,7-8,11,14,17-21H,6,9-10,12-13H2,1-4H3,(H2,31,35)(H,32,36)/t14-,17-,18-,19+,20-,21-/m0/s1
InChIKeyDKVFPEAGGLKULF-PJFUUTOZSA-N
XLogP3.17
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.59
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,3S,5S)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-3-[[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,5S)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-3-[[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,5S)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-3-[[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate (CID 58854672) is tert-butyl (2S,3S,5S)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-3-[[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,5S)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-3-[[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,5S)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-3-[[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is C[C@H]1[C@@H](C(=O)N[C@@H]2C[C@H]2c2cccc(C(F)(F)F)c2)C[C@@H](C(=O)N2CCC[C@H]2C(N)=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,5S)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-3-[[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DKVFPEAGGLKULF-PJFUUTOZSA-N. The full InChI is InChI=1S/C27H35F3N4O5/c1-14-17(23(36)32-19-12-18(19)15-7-5-8-16(11-15)27(28,29)30)13-21(34(14)25(38)39-26(2,3)4)24(37)33-10-6-9-20(33)22(31)35/h5,7-8,11,14,17-21H,6,9-10,12-13H2,1-4H3,(H2,31,35)(H,32,36)/t14-,17-,18-,19+,20-,21-/m0/s1.
What are the key properties of tert-butyl (2S,3S,5S)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-3-[[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S,5S)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-3-[[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 552.59 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,5S)-5-[(2S)-2-carbamoylpyrrolidine-1-carbonyl]-2-methyl-3-[[(1R,2S)-2-[3-(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58854672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).