tert-butyl (2R,3R,5S)-5-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2,3-dimethyl-3-(2-prop-2-enoxyethyl)pyrrolidine-1-carboxylate

C26H38BrN3O5 — CID 170085006

IUPACtert-butyl (2R,3R,5S)-5-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2,3-dimethyl-3-(2-prop-2-enoxyethyl)pyrrolidine-1-carboxylate
SMILESC=CCOCC[C@@]1(C)C[C@@H](C(=O)Nc2nc(Br)ccc2COCC=C)N(C(=O)OC(C)(C)C)[C@@H]1C
InChIInChI=1S/C26H38BrN3O5/c1-8-13-33-15-12-26(7)16-20(30(18(26)3)24(32)35-25(4,5)6)23(31)29-22-19(17-34-14-9-2)10-11-21(27)28-22/h8-11,18,20H,1-2,12-17H2,3-7H3,(H,28,29,31)/t18-,20+,26+/m1/s1
InChIKeyUIRITGFXJTVMLP-FXABVQRQSA-N
MW552.51 g/mol
LogP5.48
Rot. Bonds11

About tert-butyl (2R,3R,5S)-5-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2,3-dimethyl-3-(2-prop-2-enoxyethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,3R,5S)-5-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2,3-dimethyl-3-(2-prop-2-enoxyethyl)pyrrolidine-1-carboxylate (PubChem CID 170085006) has the molecular formula C26H38BrN3O5 and a molecular weight of 552.51 g/mol. Its IUPAC name is tert-butyl (2R,3R,5S)-5-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2,3-dimethyl-3-(2-prop-2-enoxyethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3R,5S)-5-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2,3-dimethyl-3-(2-prop-2-enoxyethyl)pyrrolidine-1-carboxylate
PubChem CID170085006
Molecular FormulaC26H38BrN3O5
Molecular Weight552.51 g/mol
Exact Mass551.20
IUPAC Nametert-butyl (2R,3R,5S)-5-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2,3-dimethyl-3-(2-prop-2-enoxyethyl)pyrrolidine-1-carboxylate
SMILESC=CCOCC[C@@]1(C)C[C@@H](C(=O)Nc2nc(Br)ccc2COCC=C)N(C(=O)OC(C)(C)C)[C@@H]1C
InChIInChI=1S/C26H38BrN3O5/c1-8-13-33-15-12-26(7)16-20(30(18(26)3)24(32)35-25(4,5)6)23(31)29-22-19(17-34-14-9-2)10-11-21(27)28-22/h8-11,18,20H,1-2,12-17H2,3-7H3,(H,28,29,31)/t18-,20+,26+/m1/s1
InChIKeyUIRITGFXJTVMLP-FXABVQRQSA-N
XLogP5.48
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.51
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R,5S)-5-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2,3-dimethyl-3-(2-prop-2-enoxyethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3R,5S)-5-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2,3-dimethyl-3-(2-prop-2-enoxyethyl)pyrrolidine-1-carboxylate (CID 170085006) is tert-butyl (2R,3R,5S)-5-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2,3-dimethyl-3-(2-prop-2-enoxyethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3R,5S)-5-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2,3-dimethyl-3-(2-prop-2-enoxyethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3R,5S)-5-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2,3-dimethyl-3-(2-prop-2-enoxyethyl)pyrrolidine-1-carboxylate is C=CCOCC[C@@]1(C)C[C@@H](C(=O)Nc2nc(Br)ccc2COCC=C)N(C(=O)OC(C)(C)C)[C@@H]1C.
What is the InChIKey of tert-butyl (2R,3R,5S)-5-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2,3-dimethyl-3-(2-prop-2-enoxyethyl)pyrrolidine-1-carboxylate?
The InChIKey is UIRITGFXJTVMLP-FXABVQRQSA-N. The full InChI is InChI=1S/C26H38BrN3O5/c1-8-13-33-15-12-26(7)16-20(30(18(26)3)24(32)35-25(4,5)6)23(31)29-22-19(17-34-14-9-2)10-11-21(27)28-22/h8-11,18,20H,1-2,12-17H2,3-7H3,(H,28,29,31)/t18-,20+,26+/m1/s1.
What are the key properties of tert-butyl (2R,3R,5S)-5-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2,3-dimethyl-3-(2-prop-2-enoxyethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3R,5S)-5-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2,3-dimethyl-3-(2-prop-2-enoxyethyl)pyrrolidine-1-carboxylate has a molecular weight of 552.51 g/mol, XLogP of 5.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R,5S)-5-[[6-bromo-3-(prop-2-enoxymethyl)-2-pyridinyl]carbamoyl]-2,3-dimethyl-3-(2-prop-2-enoxyethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 170085006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).