tert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate

C23H28BrN3O2 — CID 122429567

IUPACtert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate
SMILESC=N/C=C(\NC1C[C@H](C)CN1C(=O)OC(C)(C)C)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C23H28BrN3O2/c1-15-10-21(27(14-15)22(28)29-23(2,3)4)26-20(13-25-5)18-7-6-17-12-19(24)9-8-16(17)11-18/h6-9,11-13,15,21,26H,5,10,14H2,1-4H3/b20-13-/t15-,21?/m0/s1
InChIKeyVGBXZHQDAMJJKB-CWTATUIISA-N
MW458.40 g/mol
LogP5.79
Rot. Bonds4

About tert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate

tert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate (PubChem CID 122429567) has the molecular formula C23H28BrN3O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is tert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate
PubChem CID122429567
Molecular FormulaC23H28BrN3O2
Molecular Weight458.40 g/mol
Exact Mass457.14
IUPAC Nametert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate
SMILESC=N/C=C(\NC1C[C@H](C)CN1C(=O)OC(C)(C)C)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C23H28BrN3O2/c1-15-10-21(27(14-15)22(28)29-23(2,3)4)26-20(13-25-5)18-7-6-17-12-19(24)9-8-16(17)11-18/h6-9,11-13,15,21,26H,5,10,14H2,1-4H3/b20-13-/t15-,21?/m0/s1
InChIKeyVGBXZHQDAMJJKB-CWTATUIISA-N
XLogP5.79
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.40
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate (CID 122429567) is tert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate is C=N/C=C(\NC1C[C@H](C)CN1C(=O)OC(C)(C)C)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of tert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate?
The InChIKey is VGBXZHQDAMJJKB-CWTATUIISA-N. The full InChI is InChI=1S/C23H28BrN3O2/c1-15-10-21(27(14-15)22(28)29-23(2,3)4)26-20(13-25-5)18-7-6-17-12-19(24)9-8-16(17)11-18/h6-9,11-13,15,21,26H,5,10,14H2,1-4H3/b20-13-/t15-,21?/m0/s1.
What are the key properties of tert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate?
tert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate has a molecular weight of 458.40 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2-[[(Z)-1-(6-bromonaphthalen-2-yl)-2-(methylideneamino)ethenyl]amino]-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 122429567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).